N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide

C24H36N2O3S2 — CID 154379325

IUPACN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide
SMILESCCC[C@H](NC(=O)C(C)(CSCC(C)C)SCC(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H36N2O3S2/c1-7-10-19(21(27)22-25-18-11-8-9-12-20(18)29-22)26-23(28)24(6,31-14-17(4)5)15-30-13-16(2)3/h8-9,11-12,16-17,19H,7,10,13-15H2,1-6H3,(H,26,28)/t19-,24?/m0/s1
InChIKeyUUBNNKMMFHYLBW-XGLRFROISA-N
MW464.70 g/mol
LogP5.83
Rot. Bonds13

About N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide

N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide (PubChem CID 154379325) has the molecular formula C24H36N2O3S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide
PubChem CID154379325
Molecular FormulaC24H36N2O3S2
Molecular Weight464.70 g/mol
Exact Mass464.22
IUPAC NameN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide
SMILESCCC[C@H](NC(=O)C(C)(CSCC(C)C)SCC(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H36N2O3S2/c1-7-10-19(21(27)22-25-18-11-8-9-12-20(18)29-22)26-23(28)24(6,31-14-17(4)5)15-30-13-16(2)3/h8-9,11-12,16-17,19H,7,10,13-15H2,1-6H3,(H,26,28)/t19-,24?/m0/s1
InChIKeyUUBNNKMMFHYLBW-XGLRFROISA-N
XLogP5.83
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide 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-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide
CID 22054064
N-[(2R)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-[carbamoyl(dimethyl)silyl]propanamide
CID 173172747
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide
CID 10323687
cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide
CID 69204860
cis-(1R,2S)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1-carboxamide
CID 69204866
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,2-dimethylbutanamide
CID 110278975
[(2S)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl] N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 11670285
N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide
CID 10114749
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-(cyclohexylamino)-3-(cyclopropylmethylsulfonyl)propanamide
CID 10141165
methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
CID 57042833
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
CID 58619515

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide?
The IUPAC name of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide (CID 154379325) is N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide is CCC[C@H](NC(=O)C(C)(CSCC(C)C)SCC(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide?
The InChIKey is UUBNNKMMFHYLBW-XGLRFROISA-N. The full InChI is InChI=1S/C24H36N2O3S2/c1-7-10-19(21(27)22-25-18-11-8-9-12-20(18)29-22)26-23(28)24(6,31-14-17(4)5)15-30-13-16(2)3/h8-9,11-12,16-17,19H,7,10,13-15H2,1-6H3,(H,26,28)/t19-,24?/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide?
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide has a molecular weight of 464.70 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide is sourced from PubChem (CID 154379325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).