N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide

C30H32N2O3S2 — CID 22054064

IUPACN-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide
SMILESCCCC(NC(=O)C(CCSc1ccccc1)CCSc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C30H32N2O3S2/c1-2-11-26(28(33)30-32-25-16-9-10-17-27(25)35-30)31-29(34)22(18-20-36-23-12-5-3-6-13-23)19-21-37-24-14-7-4-8-15-24/h3-10,12-17,22,26H,2,11,18-21H2,1H3,(H,31,34)
InChIKeyAVZWNPOMDXCTIU-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.28
Rot. Bonds14

About N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide

N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide (PubChem CID 22054064) has the molecular formula C30H32N2O3S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide
PubChem CID22054064
Molecular FormulaC30H32N2O3S2
Molecular Weight532.73 g/mol
Exact Mass532.19
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide
SMILESCCCC(NC(=O)C(CCSc1ccccc1)CCSc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C30H32N2O3S2/c1-2-11-26(28(33)30-32-25-16-9-10-17-27(25)35-30)31-29(34)22(18-20-36-23-12-5-3-6-13-23)19-21-37-24-14-7-4-8-15-24/h3-10,12-17,22,26H,2,11,18-21H2,1H3,(H,31,34)
InChIKeyAVZWNPOMDXCTIU-UHFFFAOYSA-N
XLogP7.28
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-[carbamoyl(dimethyl)silyl]propanamide
CID 173172747
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
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide
CID 69204860
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-methyl-2,3-bis(2-methylpropylsulfanyl)propanamide
CID 154379325
methyl N-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]-N-[2-[(2-methoxyphenyl)methylsulfonyl]ethyl]carbamate
CID 57042833
2-(2-phenylsulfanylethyl)pentanoic acid
CID 79228431
(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
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-3-benzylsulfonyl-2-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 90845281
N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide
CID 10114749
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649556
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]morpholine-4-carboxamide
CID 11190399

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide (CID 22054064) is N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide is CCCC(NC(=O)C(CCSc1ccccc1)CCSc1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide?
The InChIKey is AVZWNPOMDXCTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S2/c1-2-11-26(28(33)30-32-25-16-9-10-17-27(25)35-30)31-29(34)22(18-20-36-23-12-5-3-6-13-23)19-21-37-24-14-7-4-8-15-24/h3-10,12-17,22,26H,2,11,18-21H2,1H3,(H,31,34).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide?
N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide has a molecular weight of 532.73 g/mol, XLogP of 7.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4-phenylsulfanyl-2-(2-phenylsulfanylethyl)butanamide is sourced from PubChem (CID 22054064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).