2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

C14H13N3O2S2 — CID 3267719

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1nc2ccccc2o1)C(=O)Nc1nccs1
InChIInChI=1S/C14H13N3O2S2/c1-2-11(12(18)17-13-15-7-8-20-13)21-14-16-9-5-3-4-6-10(9)19-14/h3-8,11H,2H2,1H3,(H,15,17,18)
InChIKeyJESHPVVTRWFMBW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.79
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 3267719) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
PubChem CID3267719
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(Sc1nc2ccccc2o1)C(=O)Nc1nccs1
InChIInChI=1S/C14H13N3O2S2/c1-2-11(12(18)17-13-15-7-8-20-13)21-14-16-9-5-3-4-6-10(9)19-14/h3-8,11H,2H2,1H3,(H,15,17,18)
InChIKeyJESHPVVTRWFMBW-UHFFFAOYSA-N
XLogP3.79
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide (CID 3267719) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide is CCC(Sc1nc2ccccc2o1)C(=O)Nc1nccs1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is JESHPVVTRWFMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-2-11(12(18)17-13-15-7-8-20-13)21-14-16-9-5-3-4-6-10(9)19-14/h3-8,11H,2H2,1H3,(H,15,17,18).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 319.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 3267719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).