2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

C13H14ClN3O3S — CID 7963348

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C13H14ClN3O3S/c1-7(2)15-12(19)17-11(18)6-21-13-16-9-4-3-8(14)5-10(9)20-13/h3-5,7H,6H2,1-2H3,(H2,15,17,18,19)
InChIKeyDNLYRXROAFPJPN-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.81
Rot. Bonds4

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 7963348) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID7963348
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CSc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C13H14ClN3O3S/c1-7(2)15-12(19)17-11(18)6-21-13-16-9-4-3-8(14)5-10(9)20-13/h3-5,7H,6H2,1-2H3,(H2,15,17,18,19)
InChIKeyDNLYRXROAFPJPN-UHFFFAOYSA-N
XLogP2.81
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7963401
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 39965220
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7963590
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 7963534
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7963615
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112779921
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 95306501
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide (CID 7963348) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CSc1nc2ccc(Cl)cc2o1.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is DNLYRXROAFPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-7(2)15-12(19)17-11(18)6-21-13-16-9-4-3-8(14)5-10(9)20-13/h3-5,7H,6H2,1-2H3,(H2,15,17,18,19).
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 327.79 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 7963348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).