N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C25H31N3O5S2 — CID 20969431

IUPACN-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O5S2/c1-27-22-9-8-20(17-23(22)33-25(27)30)35(31,32)26-21(12-15-34-2)24(29)28-13-10-19(11-14-28)16-18-6-4-3-5-7-18/h3-9,17,19,21,26H,10-16H2,1-2H3
InChIKeyHVVUCPDLGDUXLE-UHFFFAOYSA-N
MW517.67 g/mol
LogP3.01
Rot. Bonds9

About N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 20969431) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID20969431
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC NameN-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O5S2/c1-27-22-9-8-20(17-23(22)33-25(27)30)35(31,32)26-21(12-15-34-2)24(29)28-13-10-19(11-14-28)16-18-6-4-3-5-7-18/h3-9,17,19,21,26H,10-16H2,1-2H3
InChIKeyHVVUCPDLGDUXLE-UHFFFAOYSA-N
XLogP3.01
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92665417
3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92533441
ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92665468
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-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119542866
N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 20873644
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
CID 97265009
3-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110347824

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 20969431) is N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is HVVUCPDLGDUXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-27-22-9-8-20(17-23(22)33-25(27)30)35(31,32)26-21(12-15-34-2)24(29)28-13-10-19(11-14-28)16-18-6-4-3-5-7-18/h3-9,17,19,21,26H,10-16H2,1-2H3.
What are the key properties of N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 517.67 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 20969431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).