(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide

C25H32N4O5S2 — CID 92533441

IUPAC(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O5S2/c1-28-22-9-8-20(16-23(22)34-25(28)31)36(32,33)27-21(12-15-35-2)24(30)26-19-10-13-29(14-11-19)17-18-6-4-3-5-7-18/h3-9,16,19,21,27H,10-15,17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyVZYWQJPDTSQJTK-NRFANRHFSA-N
MW532.69 g/mol
LogP2.31
Rot. Bonds10

About (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide

(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 92533441) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID92533441
Molecular FormulaC25H32N4O5S2
Molecular Weight532.69 g/mol
Exact Mass532.18
IUPAC Name(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O5S2/c1-28-22-9-8-20(16-23(22)34-25(28)31)36(32,33)27-21(12-15-35-2)24(30)26-19-10-13-29(14-11-19)17-18-6-4-3-5-7-18/h3-9,16,19,21,27H,10-15,17H2,1-2H3,(H,26,30)/t21-/m0/s1
InChIKeyVZYWQJPDTSQJTK-NRFANRHFSA-N
XLogP2.31
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20969431
3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666555
N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 20873644
N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55338738
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
N-(1-benzylpiperidin-4-yl)-2-[(4-bromophenyl)sulfonylamino]pentanamide
CID 42702862
3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 99729127
N-(1-benzylpiperidin-4-yl)-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 16673757
ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92665468
N-(4-ethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20864229
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide (CID 92533441) is (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is VZYWQJPDTSQJTK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-28-22-9-8-20(16-23(22)34-25(28)31)36(32,33)27-21(12-15-35-2)24(30)26-19-10-13-29(14-11-19)17-18-6-4-3-5-7-18/h3-9,16,19,21,27H,10-15,17H2,1-2H3,(H,26,30)/t21-/m0/s1.
What are the key properties of (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 532.69 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 92533441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).