2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide

C12H15N3O2S — CID 61359047

IUPAC2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H15N3O2S/c1-7(2)14-11(16)6-18-12-15-9-4-3-8(13)5-10(9)17-12/h3-5,7H,6,13H2,1-2H3,(H,14,16)
InChIKeyLTTYTGQUOZOHMO-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.03
Rot. Bonds4

About 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide

2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 61359047) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID61359047
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H15N3O2S/c1-7(2)14-11(16)6-18-12-15-9-4-3-8(13)5-10(9)17-12/h3-5,7H,6,13H2,1-2H3,(H,14,16)
InChIKeyLTTYTGQUOZOHMO-UHFFFAOYSA-N
XLogP2.03
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.03
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

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-propan-2-ylacetamide
CID 79890029
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 61485475
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7963348
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9476082
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzamide
CID 61359052
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide (CID 61359047) is 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is LTTYTGQUOZOHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(2)14-11(16)6-18-12-15-9-4-3-8(13)5-10(9)17-12/h3-5,7H,6,13H2,1-2H3,(H,14,16).
What are the key properties of 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide?
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 265.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 61359047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).