N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

C31H27N3O3S — CID 21167568

IUPACN-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H27N3O3S/c1-2-8-28(35)32-23-17-19-25(20-18-23)38-29(21-9-4-3-5-10-21)30(36)33-24-15-13-22(14-16-24)31-34-26-11-6-7-12-27(26)37-31/h3-7,9-20,29H,2,8H2,1H3,(H,32,35)(H,33,36)
InChIKeyKHAHNCXICBDEPZ-UHFFFAOYSA-N
MW521.64 g/mol
LogP7.71
Rot. Bonds9

About N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 21167568) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID21167568
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC NameN-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H27N3O3S/c1-2-8-28(35)32-23-17-19-25(20-18-23)38-29(21-9-4-3-5-10-21)30(36)33-24-15-13-22(14-16-24)31-34-26-11-6-7-12-27(26)37-31/h3-7,9-20,29H,2,8H2,1H3,(H,32,35)(H,33,36)
InChIKeyKHAHNCXICBDEPZ-UHFFFAOYSA-N
XLogP7.71
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide 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-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906110
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21171071
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838774
N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189762
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186822
5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
CID 763458
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902942
N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384754
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 21167568) is N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is KHAHNCXICBDEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-2-8-28(35)32-23-17-19-25(20-18-23)38-29(21-9-4-3-5-10-21)30(36)33-24-15-13-22(14-16-24)31-34-26-11-6-7-12-27(26)37-31/h3-7,9-20,29H,2,8H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 521.64 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 21167568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).