2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide

C14H18N2O2S — CID 2693066

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C14H18N2O2S/c1-3-10(4-2)15-13(17)9-19-14-16-11-7-5-6-8-12(11)18-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyYHDJHPUDTQWOBR-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.22
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide (PubChem CID 2693066) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
PubChem CID2693066
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C14H18N2O2S/c1-3-10(4-2)15-13(17)9-19-14-16-11-7-5-6-8-12(11)18-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyYHDJHPUDTQWOBR-UHFFFAOYSA-N
XLogP3.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]acetamide
CID 7986716
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9006398
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide (CID 2693066) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide?
The InChIKey is YHDJHPUDTQWOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-10(4-2)15-13(17)9-19-14-16-11-7-5-6-8-12(11)18-14/h5-8,10H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide has a molecular weight of 278.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide is sourced from PubChem (CID 2693066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).