2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide

C23H21N3O2S — CID 18894376

IUPAC2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-21(29-18-7-5-6-16(24)14-18)22(27)25-17-12-10-15(11-13-17)23-26-19-8-3-4-9-20(19)28-23/h3-14,21H,2,24H2,1H3,(H,25,27)
InChIKeyOAFRGELNYHLOKI-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.59
Rot. Bonds6

About 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide

2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide (PubChem CID 18894376) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
PubChem CID18894376
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-21(29-18-7-5-6-16(24)14-18)22(27)25-17-12-10-15(11-13-17)23-26-19-8-3-4-9-20(19)28-23/h3-14,21H,2,24H2,1H3,(H,25,27)
InChIKeyOAFRGELNYHLOKI-UHFFFAOYSA-N
XLogP5.59
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]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-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902870
N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304943
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310991
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53292900
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316319
N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314735
2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
CID 18894361
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906110
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide (CID 18894376) is 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide is CCC(Sc1cccc(N)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide?
The InChIKey is OAFRGELNYHLOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-21(29-18-7-5-6-16(24)14-18)22(27)25-17-12-10-15(11-13-17)23-26-19-8-3-4-9-20(19)28-23/h3-14,21H,2,24H2,1H3,(H,25,27).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide?
2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide has a molecular weight of 403.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 18894376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).