[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

C48H57F2N7O4S2 — CID 159868297

IUPAC[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(NCc3cc(F)cc4sc(N)nc34)cc2)CC1.CC(C)CC1(O)CCN(C(=O)c2ccc(NCc3cc(F)cc4scnc34)cc2)CC1
InChIInChI=1S/C24H29FN4O2S.C24H28FN3O2S/c1-15(2)13-24(31)7-9-29(10-8-24)22(30)16-3-5-19(6-4-16)27-14-17-11-18(25)12-20-21(17)28-23(26)32-20;1-16(2)13-24(30)7-9-28(10-8-24)23(29)17-3-5-20(6-4-17)26-14-18-11-19(25)12-21-22(18)27-15-31-21/h3-6,11-12,15,27,31H,7-10,13-14H2,1-2H3,(H2,26,28);3-6,11-12,15-16,26,30H,7-10,13-14H2,1-2H3
InChIKeyNRZYEOIXCMGVMP-UHFFFAOYSA-N
MW898.16 g/mol
LogP9.70
Rot. Bonds12

About [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 159868297) has the molecular formula C48H57F2N7O4S2 and a molecular weight of 898.16 g/mol. Its IUPAC name is [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
PubChem CID159868297
Molecular FormulaC48H57F2N7O4S2
Molecular Weight898.16 g/mol
Exact Mass897.39
IUPAC Name[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(NCc3cc(F)cc4sc(N)nc34)cc2)CC1.CC(C)CC1(O)CCN(C(=O)c2ccc(NCc3cc(F)cc4scnc34)cc2)CC1
InChIInChI=1S/C24H29FN4O2S.C24H28FN3O2S/c1-15(2)13-24(31)7-9-29(10-8-24)22(30)16-3-5-19(6-4-16)27-14-17-11-18(25)12-20-21(17)28-23(26)32-20;1-16(2)13-24(30)7-9-28(10-8-24)23(29)17-3-5-20(6-4-17)26-14-18-11-19(25)12-21-22(18)27-15-31-21/h3-6,11-12,15,27,31H,7-10,13-14H2,1-2H3,(H2,26,28);3-6,11-12,15-16,26,30H,7-10,13-14H2,1-2H3
InChIKeyNRZYEOIXCMGVMP-UHFFFAOYSA-N
XLogP9.70
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.16
LogP ≤ 59.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 148576431
2-amino-N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-6-fluoro-1,3-benzothiazole-4-sulfinamide
CID 146582795
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(6-fluoro-1,3-benzothiazol-4-yl)sulfanylamino]phenyl]methanone
CID 144699568
2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfinamide
CID 146582788
[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 144699607
N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridine-8-sulfonamide
CID 90447640
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
CID 144700060
2-amino-N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 146582724

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (CID 159868297) is [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is CC(C)CC1(O)CCN(C(=O)c2ccc(NCc3cc(F)cc4sc(N)nc34)cc2)CC1.CC(C)CC1(O)CCN(C(=O)c2ccc(NCc3cc(F)cc4scnc34)cc2)CC1.
What is the InChIKey of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is NRZYEOIXCMGVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S.C24H28FN3O2S/c1-15(2)13-24(31)7-9-29(10-8-24)22(30)16-3-5-19(6-4-16)27-14-17-11-18(25)12-20-21(17)28-23(26)32-20;1-16(2)13-24(30)7-9-28(10-8-24)23(29)17-3-5-20(6-4-17)26-14-18-11-19(25)12-21-22(18)27-15-31-21/h3-6,11-12,15,27,31H,7-10,13-14H2,1-2H3,(H2,26,28);3-6,11-12,15-16,26,30H,7-10,13-14H2,1-2H3.
What are the key properties of [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 898.16 g/mol, XLogP of 9.70, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone;[4-[(6-fluoro-1,3-benzothiazol-4-yl)methylamino]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 159868297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).