(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide

C168H190F10N40O24S8 — CID 159623784

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncc([C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccccc2s1.Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2cc1F.Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)[C@H](C)O)cc4F)[C@H](C)C3)sc2cc1F.Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1.Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)[C@H](C)C3)sc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@@H]3C)nc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@H]3C)nc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)nc2c1
InChIInChI=1S/C22H25F2N5O3S.C21H23F2N5O3S.5C21H24FN5O3S.C20H22FN5O3S/c1-11-6-17-18(8-15(11)23)33-21(26-17)27-22(32)28-4-5-29(12(2)10-28)20-16(24)7-14(9-25-20)19(31)13(3)30;1-11-5-16-18(7-14(11)22)32-20(25-16)26-21(31)28-4-3-27(9-12(28)2)19-15(23)6-13(8-24-19)17(30)10-29;3*1-12-3-4-18-16(7-12)24-20(31-18)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28;1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)26-5-6-27(13(2)10-26)19-15(22)8-14(9-23-19)17(29)11-28;1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28;1-12-10-25(18-14(21)8-13(9-22-18)16(28)11-27)6-7-26(12)20(29)24-19-23-15-4-2-3-5-17(15)30-19/h6-9,12-13,19,30-31H,4-5,10H2,1-3H3,(H,26,27,32);5-8,12,17,29-30H,3-4,9-10H2,1-2H3,(H,25,26,31);5*3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30);2-5,8-9,12,16,27-28H,6-7,10-11H2,1H3,(H,23,24,29)/t12-,13+,19-;12-,17+;2*13-,17+;2*13-,17-;13-,17+;12-,16+/m10100100/s1
InChIKeyMOFPGUHFWGUGTF-JLJDVTDVSA-N
MW3600.14 g/mol
LogP23.62
Rot. Bonds32

About (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide

(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide (PubChem CID 159623784) has the molecular formula C168H190F10N40O24S8 and a molecular weight of 3600.14 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide
PubChem CID159623784
Molecular FormulaC168H190F10N40O24S8
Molecular Weight3600.14 g/mol
Exact Mass3597.25
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncc([C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccccc2s1.Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2cc1F.Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)[C@H](C)O)cc4F)[C@H](C)C3)sc2cc1F.Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1.Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)[C@H](C)C3)sc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@@H]3C)nc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@H]3C)nc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)nc2c1
InChIInChI=1S/C22H25F2N5O3S.C21H23F2N5O3S.5C21H24FN5O3S.C20H22FN5O3S/c1-11-6-17-18(8-15(11)23)33-21(26-17)27-22(32)28-4-5-29(12(2)10-28)20-16(24)7-14(9-25-20)19(31)13(3)30;1-11-5-16-18(7-14(11)22)32-20(25-16)26-21(31)28-4-3-27(9-12(28)2)19-15(23)6-13(8-24-19)17(30)10-29;3*1-12-3-4-18-16(7-12)24-20(31-18)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28;1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)26-5-6-27(13(2)10-26)19-15(22)8-14(9-23-19)17(29)11-28;1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28;1-12-10-25(18-14(21)8-13(9-22-18)16(28)11-27)6-7-26(12)20(29)24-19-23-15-4-2-3-5-17(15)30-19/h6-9,12-13,19,30-31H,4-5,10H2,1-3H3,(H,26,27,32);5-8,12,17,29-30H,3-4,9-10H2,1-2H3,(H,25,26,31);5*3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30);2-5,8-9,12,16,27-28H,6-7,10-11H2,1H3,(H,23,24,29)/t12-,13+,19-;12-,17+;2*13-,17+;2*13-,17-;13-,17+;12-,16+/m10100100/s1
InChIKeyMOFPGUHFWGUGTF-JLJDVTDVSA-N
XLogP23.62
TPSA814.56 Ų
H-Bond Donors24
H-Bond Acceptors56
Rotatable Bonds32
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003600.14
LogP ≤ 523.62
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1056

Analyze (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 71498812
N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 140607753
(3R)-N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 88875860
4-[5-(1,2-dihydroxyethyl)-3-fluoro-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 123599137
N-(1,3-benzothiazol-2-yl)-4-[3-fluoro-5-(3-hydroxypropyl)-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 123874857
(1R,2R)-1-[6-[(2R)-4-[(1,3-benzothiazol-2-ylamino)-hydroxymethyl]-2-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]propane-1,2-diol
CID 129307213
(3S)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 88875915
(1S)-1-[6-[(3R)-4-[[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-hydroxymethyl]-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]ethane-1,2-diol
CID 129307175
(2R)-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[5-[(2S)-2-hydroxypropyl]-3-iodo-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 144526026
N-(4,5-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 123230864
4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 121257476
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 123363332

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide (CID 159623784) is (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide is C[C@H]1CN(c2ncc([C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccccc2s1.Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2cc1F.Cc1cc2nc(NC(=O)N3CCN(c4ncc([C@H](O)[C@H](C)O)cc4F)[C@H](C)C3)sc2cc1F.Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1.Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)[C@H](C)C3)sc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@@H]3C)nc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@H]3C)nc2c1.Cc1ccc2sc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)nc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?
The InChIKey is MOFPGUHFWGUGTF-JLJDVTDVSA-N. The full InChI is InChI=1S/C22H25F2N5O3S.C21H23F2N5O3S.5C21H24FN5O3S.C20H22FN5O3S/c1-11-6-17-18(8-15(11)23)33-21(26-17)27-22(32)28-4-5-29(12(2)10-28)20-16(24)7-14(9-25-20)19(31)13(3)30;1-11-5-16-18(7-14(11)22)32-20(25-16)26-21(31)28-4-3-27(9-12(28)2)19-15(23)6-13(8-24-19)17(30)10-29;3*1-12-3-4-18-16(7-12)24-20(31-18)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28;1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)26-5-6-27(13(2)10-26)19-15(22)8-14(9-23-19)17(29)11-28;1-12-3-4-16-18(7-12)31-20(24-16)25-21(30)27-6-5-26(10-13(27)2)19-15(22)8-14(9-23-19)17(29)11-28;1-12-10-25(18-14(21)8-13(9-22-18)16(28)11-27)6-7-26(12)20(29)24-19-23-15-4-2-3-5-17(15)30-19/h6-9,12-13,19,30-31H,4-5,10H2,1-3H3,(H,26,27,32);5-8,12,17,29-30H,3-4,9-10H2,1-2H3,(H,25,26,31);5*3-4,7-9,13,17,28-29H,5-6,10-11H2,1-2H3,(H,24,25,30);2-5,8-9,12,16,27-28H,6-7,10-11H2,1H3,(H,23,24,29)/t12-,13+,19-;12-,17+;2*13-,17+;2*13-,17-;13-,17+;12-,16+/m10100100/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide?
(2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide has a molecular weight of 3600.14 g/mol, XLogP of 23.62, 32 rotatable bonds, 24 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methylpiperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide;(2R)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(5-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide;(3R)-4-[5-[(1S,2S)-1,2-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-5-methyl-1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 159623784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).