4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide

C15H13N3O2S — CID 61359052

IUPAC4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nc3ccc(N)cc3o2)cc1
InChIInChI=1S/C15H13N3O2S/c16-11-5-6-12-13(7-11)20-15(18-12)21-8-9-1-3-10(4-2-9)14(17)19/h1-7H,8,16H2,(H2,17,19)
InChIKeyWBHPTMKOJIGOIE-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.80
Rot. Bonds4

About 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide

4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 61359052) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
PubChem CID61359052
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nc3ccc(N)cc3o2)cc1
InChIInChI=1S/C15H13N3O2S/c16-11-5-6-12-13(7-11)20-15(18-12)21-8-9-1-3-10(4-2-9)14(17)19/h1-7H,8,16H2,(H2,17,19)
InChIKeyWBHPTMKOJIGOIE-UHFFFAOYSA-N
XLogP2.80
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
2-prop-2-enylsulfanyl-1,3-benzoxazol-6-amine
CID 130507814
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 78761799
2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 61358883
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 61485475
3-(6-amino-1,3-benzoxazol-2-yl)benzamide
CID 95911825
6-chloro-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 165390800
2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
CID 65095728
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide (CID 61359052) is 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide is NC(=O)c1ccc(CSc2nc3ccc(N)cc3o2)cc1.
What is the InChIKey of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is WBHPTMKOJIGOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-11-5-6-12-13(7-11)20-15(18-12)21-8-9-1-3-10(4-2-9)14(17)19/h1-7H,8,16H2,(H2,17,19).
What are the key properties of 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide?
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 299.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 61359052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).