1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide

C23H22FN3O2S — CID 135312996

IUPAC1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc3ncsc3c2)c2cccc(F)c12
InChIInChI=1S/C23H22FN3O2S/c24-16-4-3-6-19-22(16)15(23(29)26-17-5-1-2-7-20(17)28)12-27(19)11-14-8-9-18-21(10-14)30-13-25-18/h3-4,6,8-10,12-13,17,20,28H,1-2,5,7,11H2,(H,26,29)/t17-,20-/m0/s1
InChIKeyZQYOPBLPKVDPNW-PXNSSMCTSA-N
MW423.51 g/mol
LogP4.47
Rot. Bonds4

About 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide

1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide (PubChem CID 135312996) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
PubChem CID135312996
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc3ncsc3c2)c2cccc(F)c12
InChIInChI=1S/C23H22FN3O2S/c24-16-4-3-6-19-22(16)15(23(29)26-17-5-1-2-7-20(17)28)12-27(19)11-14-8-9-18-21(10-14)30-13-25-18/h3-4,6,8-10,12-13,17,20,28H,1-2,5,7,11H2,(H,26,29)/t17-,20-/m0/s1
InChIKeyZQYOPBLPKVDPNW-PXNSSMCTSA-N
XLogP4.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide with MolForge

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Related Compounds

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
CID 169551885
US10294217, Example 45
CID 126674026
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-3-carboxamide
CID 145970593
US10072005, Example 7
CID 117973808
(3-(benzo[d]thiazol-2-yloxy)azetidin-1-yl)(1H-indol-3-yl)methanone
CID 71796198
N-(2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl)benzo[d]thiazole-6-carboxamide
CID 86264352
N-[(3S,4S)-3-hydroxy-1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164635211
5-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 24797616
5-(4-fluorophenyl)-N-(2-hydroxycyclohexyl)-6-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 74318094
4-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indole-3-carboxamide
CID 117977459
1-benzyl-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 117987135
4-fluoro-N-[(2S)-2-hydroxycyclohexyl]-1-[(4-methylsulfonylphenyl)methyl]indole-3-carboxamide
CID 117987169

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide (CID 135312996) is 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc3ncsc3c2)c2cccc(F)c12.
What is the InChIKey of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
The InChIKey is ZQYOPBLPKVDPNW-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c24-16-4-3-6-19-22(16)15(23(29)26-17-5-1-2-7-20(17)28)12-27(19)11-14-8-9-18-21(10-14)30-13-25-18/h3-4,6,8-10,12-13,17,20,28H,1-2,5,7,11H2,(H,26,29)/t17-,20-/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide?
1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide is sourced from PubChem (CID 135312996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).