2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide

C14H18N2O3S — CID 107300487

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
SMILESCC(O)CCCNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C14H18N2O3S/c1-10(17)5-4-8-15-13(18)9-20-14-16-11-6-2-3-7-12(11)19-14/h2-3,6-7,10,17H,4-5,8-9H2,1H3,(H,15,18)
InChIKeyWTMLOTWBYRFNCR-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.20
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide (PubChem CID 107300487) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
PubChem CID107300487
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
SMILESCC(O)CCCNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C14H18N2O3S/c1-10(17)5-4-8-15-13(18)9-20-14-16-11-6-2-3-7-12(11)19-14/h2-3,6-7,10,17H,4-5,8-9H2,1H3,(H,15,18)
InChIKeyWTMLOTWBYRFNCR-UHFFFAOYSA-N
XLogP2.20
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
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-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide (CID 107300487) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide is CC(O)CCCNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide?
The InChIKey is WTMLOTWBYRFNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10(17)5-4-8-15-13(18)9-20-14-16-11-6-2-3-7-12(11)19-14/h2-3,6-7,10,17H,4-5,8-9H2,1H3,(H,15,18).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide has a molecular weight of 294.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide is sourced from PubChem (CID 107300487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).