(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide

C24H29N3O4S — CID 134331440

IUPAC(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
SMILESC=C[C@@H](C)[C@@H]1CCCC(C(=O)NCc2ccccn2)N1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H29N3O4S/c1-3-17(2)21-8-6-9-22(24(28)26-16-19-7-4-5-13-25-19)27(21)32(29,30)20-10-11-23-18(15-20)12-14-31-23/h3-5,7,10-11,13,15,17,21-22H,1,6,8-9,12,14,16H2,2H3,(H,26,28)/t17-,21+,22?/m1/s1
InChIKeyPOYVHVLEOUTBBD-HWWMDGIVSA-N
MW455.58 g/mol
LogP3.07
Rot. Bonds7

About (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide

(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide (PubChem CID 134331440) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
PubChem CID134331440
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
SMILESC=C[C@@H](C)[C@@H]1CCCC(C(=O)NCc2ccccn2)N1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H29N3O4S/c1-3-17(2)21-8-6-9-22(24(28)26-16-19-7-4-5-13-25-19)27(21)32(29,30)20-10-11-23-18(15-20)12-14-31-23/h3-5,7,10-11,13,15,17,21-22H,1,6,8-9,12,14,16H2,2H3,(H,26,28)/t17-,21+,22?/m1/s1
InChIKeyPOYVHVLEOUTBBD-HWWMDGIVSA-N
XLogP3.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-[(2R)-but-3-en-2-yl]-1-(3-carbamoyl-5-chlorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 134331414
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124734521
1-(3,4-difluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 35747322
1-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110687259
1-methylsulfonyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110387791
(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 51049673
1-naphthalen-2-ylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 2985293
1-(3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004473
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
1-(4-methylsulfanylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 6472270

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide (CID 134331440) is (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide is C=C[C@@H](C)[C@@H]1CCCC(C(=O)NCc2ccccn2)N1S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
The InChIKey is POYVHVLEOUTBBD-HWWMDGIVSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-3-17(2)21-8-6-9-22(24(28)26-16-19-7-4-5-13-25-19)27(21)32(29,30)20-10-11-23-18(15-20)12-14-31-23/h3-5,7,10-11,13,15,17,21-22H,1,6,8-9,12,14,16H2,2H3,(H,26,28)/t17-,21+,22?/m1/s1.
What are the key properties of (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide?
(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 134331440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).