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

C20H22N4O3S2 — CID 30392383

IUPAC(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H22N4O3S2/c25-20(22-13-16-5-7-18(8-6-16)23-11-9-21-15-23)17-3-1-10-24(14-17)29(26,27)19-4-2-12-28-19/h2,4-9,11-12,15,17H,1,3,10,13-14H2,(H,22,25)/t17-/m0/s1
InChIKeyBDTQCJJZRDQGSJ-KRWDZBQOSA-N
MW430.56 g/mol
LogP2.65
Rot. Bonds6

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

(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 30392383) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID30392383
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C20H22N4O3S2/c25-20(22-13-16-5-7-18(8-6-16)23-11-9-21-15-23)17-3-1-10-24(14-17)29(26,27)19-4-2-12-28-19/h2,4-9,11-12,15,17H,1,3,10,13-14H2,(H,22,25)/t17-/m0/s1
InChIKeyBDTQCJJZRDQGSJ-KRWDZBQOSA-N
XLogP2.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019817
(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
(3S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41059893
N-[(2-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 92672066
(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 34583956
1-(benzenesulfonyl)-N-[(4-imidazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 100645070
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
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
(3R)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 40953010

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 30392383) is (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is BDTQCJJZRDQGSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c25-20(22-13-16-5-7-18(8-6-16)23-11-9-21-15-23)17-3-1-10-24(14-17)29(26,27)19-4-2-12-28-19/h2,4-9,11-12,15,17H,1,3,10,13-14H2,(H,22,25)/t17-/m0/s1.
What are the key properties of (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 30392383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).