(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C21H27N3O3S2 — CID 35615339

IUPAC(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H27N3O3S2/c25-21(22-15-17-7-9-19(10-8-17)23-11-1-2-12-23)18-5-3-13-24(16-18)29(26,27)20-6-4-14-28-20/h4,6-10,14,18H,1-3,5,11-13,15-16H2,(H,22,25)/t18-/m0/s1
InChIKeyZJCCGOPBBBZCMH-SFHVURJKSA-N
MW433.60 g/mol
LogP3.07
Rot. Bonds6

About (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 35615339) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID35615339
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H27N3O3S2/c25-21(22-15-17-7-9-19(10-8-17)23-11-1-2-12-23)18-5-3-13-24(16-18)29(26,27)20-6-4-14-28-20/h4,6-10,14,18H,1-3,5,11-13,15-16H2,(H,22,25)/t18-/m0/s1
InChIKeyZJCCGOPBBBZCMH-SFHVURJKSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41059893
(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 30392383
N-(cyclohexen-1-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133239605
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
1-thiophen-2-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133210632
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 35617033
(3S)-N-(4-morpholin-4-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41083967
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 35615339) is (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is ZJCCGOPBBBZCMH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-21(22-15-17-7-9-19(10-8-17)23-11-1-2-12-23)18-5-3-13-24(16-18)29(26,27)20-6-4-14-28-20/h4,6-10,14,18H,1-3,5,11-13,15-16H2,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 35615339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).