(3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C27H32N4O3S — CID 92888367

IUPAC(3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1
InChIInChI=1S/C27H32N4O3S/c1-20-8-3-4-10-24(20)29-27(32)22-9-7-15-30(19-22)26-14-11-21-18-23(12-13-25(21)28-26)35(33,34)31-16-5-2-6-17-31/h3-4,8,10-14,18,22H,2,5-7,9,15-17,19H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyUJHZZTSBCPANKP-QFIPXVFZSA-N
MW492.65 g/mol
LogP4.57
Rot. Bonds5

About (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 92888367) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
PubChem CID92888367
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name(3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1
InChIInChI=1S/C27H32N4O3S/c1-20-8-3-4-10-24(20)29-27(32)22-9-7-15-30(19-22)26-14-11-21-18-23(12-13-25(21)28-26)35(33,34)31-16-5-2-6-17-31/h3-4,8,10-14,18,22H,2,5-7,9,15-17,19H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyUJHZZTSBCPANKP-QFIPXVFZSA-N
XLogP4.57
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769456
(3S)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxylic acid
CID 92863878
(3S)-N-(4-chlorophenyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92893334
(3R)-N-cyclooctyl-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888286
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50806788
(3R)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 92888330
piperidin-1-yl-[1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidin-3-yl]methanone
CID 50769435
(3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92867049
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 98296000
(3S)-N-[(2-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888441
(3R)-N-(2-phenylethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92893353
(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888283

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 92888367) is (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1.
What is the InChIKey of (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The InChIKey is UJHZZTSBCPANKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-20-8-3-4-10-24(20)29-27(32)22-9-7-15-30(19-22)26-14-11-21-18-23(12-13-25(21)28-26)35(33,34)31-16-5-2-6-17-31/h3-4,8,10-14,18,22H,2,5-7,9,15-17,19H2,1H3,(H,29,32)/t22-/m0/s1.
What are the key properties of (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
(3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methylphenyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92888367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).