(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C21H25N3O4S2 — CID 41059893

IUPAC(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H25N3O4S2/c25-19-5-2-12-24(19)18-9-7-16(8-10-18)14-22-21(26)17-4-1-11-23(15-17)30(27,28)20-6-3-13-29-20/h3,6-10,13,17H,1-2,4-5,11-12,14-15H2,(H,22,26)/t17-/m0/s1
InChIKeyDSOBRNIRHWZIEV-KRWDZBQOSA-N
MW447.58 g/mol
LogP2.59
Rot. Bonds6

About (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 41059893) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID41059893
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H25N3O4S2/c25-19-5-2-12-24(19)18-9-7-16(8-10-18)14-22-21(26)17-4-1-11-23(15-17)30(27,28)20-6-3-13-29-20/h3,6-10,13,17H,1-2,4-5,11-12,14-15H2,(H,22,26)/t17-/m0/s1
InChIKeyDSOBRNIRHWZIEV-KRWDZBQOSA-N
XLogP2.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 35615339
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
1-(4-chlorophenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24626125
(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
1-thiophen-2-ylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133210632
(3S)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 41024969
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
(3R)-1-(benzenesulfonyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 39002041
(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 95196197
(3S)-N-(2-cyclohexylsulfanylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802318
N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 41059893) is (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is DSOBRNIRHWZIEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c25-19-5-2-12-24(19)18-9-7-16(8-10-18)14-22-21(26)17-4-1-11-23(15-17)30(27,28)20-6-3-13-29-20/h3,6-10,13,17H,1-2,4-5,11-12,14-15H2,(H,22,26)/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41059893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).