(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide

C22H31N3O2S — CID 124771992

IUPAC(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
SMILESCCOc1ccc2nc(N3CCC[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)C3)sc2c1
InChIInChI=1S/C22H31N3O2S/c1-3-27-17-10-11-19-20(13-17)28-22(24-19)25-12-6-8-16(14-25)21(26)23-18-9-5-4-7-15(18)2/h10-11,13,15-16,18H,3-9,12,14H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1
InChIKeyKQDSNZXKAKIRTD-SOLBZPMBSA-N
MW401.58 g/mol
LogP4.61
Rot. Bonds5

About (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide

(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide (PubChem CID 124771992) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
PubChem CID124771992
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
SMILESCCOc1ccc2nc(N3CCC[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)C3)sc2c1
InChIInChI=1S/C22H31N3O2S/c1-3-27-17-10-11-19-20(13-17)28-22(24-19)25-12-6-8-16(14-25)21(26)23-18-9-5-4-7-15(18)2/h10-11,13,15-16,18H,3-9,12,14H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1
InChIKeyKQDSNZXKAKIRTD-SOLBZPMBSA-N
XLogP4.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883828
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 20883813
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90611795
N-(1-benzylpiperidin-4-yl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883827
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 124772392
(3,5-dimethylpiperidin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 20883866
N-(2-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883798
(3S)-N-(5-chloro-2-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92667728
(4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 92667758
(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92667739
(4-benzylpiperazin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 92667756
N-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
CID 175651152

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide (CID 124771992) is (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide is CCOc1ccc2nc(N3CCC[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)C3)sc2c1.
What is the InChIKey of (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide?
The InChIKey is KQDSNZXKAKIRTD-SOLBZPMBSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-3-27-17-10-11-19-20(13-17)28-22(24-19)25-12-6-8-16(14-25)21(26)23-18-9-5-4-7-15(18)2/h10-11,13,15-16,18H,3-9,12,14H2,1-2H3,(H,23,26)/t15-,16+,18-/m1/s1.
What are the key properties of (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide?
(3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 124771992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).