tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide

C61H68N8O6S4 — CID 160798666

IUPACtert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide
SMILESCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCNC2
InChIInChI=1S/C33H38N4O4S2.C28H30N4O2S2/c1-20(2)8-6-10-23(38)17-27-29(24-13-15-37(19-28(24)42-27)32(40)41-33(3,4)5)31-36-25-16-21(11-12-26(25)43-31)30(39)35-22-9-7-14-34-18-22;1-17(2)5-3-7-20(33)14-24-26(21-10-12-30-16-25(21)35-24)28-32-22-13-18(8-9-23(22)36-28)27(34)31-19-6-4-11-29-15-19/h7,9,11-12,14,16,18,20H,6,8,10,13,15,17,19H2,1-5H3,(H,35,39);4,6,8-9,11,13,15,17,30H,3,5,7,10,12,14,16H2,1-2H3,(H,31,34)
InChIKeySCTTVHMDVUMYJH-UHFFFAOYSA-N
MW1137.53 g/mol
LogP14.16
Rot. Bonds18

About tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide

tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide (PubChem CID 160798666) has the molecular formula C61H68N8O6S4 and a molecular weight of 1137.53 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Nametert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide
PubChem CID160798666
Molecular FormulaC61H68N8O6S4
Molecular Weight1137.53 g/mol
Exact Mass1136.41
IUPAC Nametert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide
SMILESCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCNC2
InChIInChI=1S/C33H38N4O4S2.C28H30N4O2S2/c1-20(2)8-6-10-23(38)17-27-29(24-13-15-37(19-28(24)42-27)32(40)41-33(3,4)5)31-36-25-16-21(11-12-26(25)43-31)30(39)35-22-9-7-14-34-18-22;1-17(2)5-3-7-20(33)14-24-26(21-10-12-30-16-25(21)35-24)28-32-22-13-18(8-9-23(22)36-28)27(34)31-19-6-4-11-29-15-19/h7,9,11-12,14,16,18,20H,6,8,10,13,15,17,19H2,1-5H3,(H,35,39);4,6,8-9,11,13,15,17,30H,3,5,7,10,12,14,16H2,1-2H3,(H,31,34)
InChIKeySCTTVHMDVUMYJH-UHFFFAOYSA-N
XLogP14.16
TPSA185.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.53
LogP ≤ 514.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide
CID 124118010
1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-5-oxocyclohexa-1,3-diene-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-2-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-4-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 157656156
(3R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3S)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3R)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]pyridine-2-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 161581732
deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 165094889
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
CID 58208756
4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-N-[6-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 58208758
4-[(2S,5S)-5-(methylamino)-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]-N-[4-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]butyl]piperidine-1-carboxamide
CID 58208765
4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-N-[6-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 58208788
bis[5-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,3-benzothiazol-2-yl] (E)-but-2-enedioate
CID 69915488
2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 124112021
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 134587475
tert-butyl 2-formamido-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl N-propan-2-yl-N-propylcarbamate;ethane
CID 145202242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide (CID 160798666) is tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide is CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCNC2.
What is the InChIKey of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide?
The InChIKey is SCTTVHMDVUMYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S2.C28H30N4O2S2/c1-20(2)8-6-10-23(38)17-27-29(24-13-15-37(19-28(24)42-27)32(40)41-33(3,4)5)31-36-25-16-21(11-12-26(25)43-31)30(39)35-22-9-7-14-34-18-22;1-17(2)5-3-7-20(33)14-24-26(21-10-12-30-16-25(21)35-24)28-32-22-13-18(8-9-23(22)36-28)27(34)31-19-6-4-11-29-15-19/h7,9,11-12,14,16,18,20H,6,8,10,13,15,17,19H2,1-5H3,(H,35,39);4,6,8-9,11,13,15,17,30H,3,5,7,10,12,14,16H2,1-2H3,(H,31,34).
What are the key properties of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide?
tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide has a molecular weight of 1137.53 g/mol, XLogP of 14.16, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[2-(6-methyl-2-oxoheptyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-N-pyridin-3-yl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 160798666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).