2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide

C12H14N2O3S — CID 5128603

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCCCO
InChIInChI=1S/C12H14N2O3S/c15-7-3-6-13-11(16)8-18-12-14-9-4-1-2-5-10(9)17-12/h1-2,4-5,15H,3,6-8H2,(H,13,16)
InChIKeyYCEMLGMYWMJPHC-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.42
Rot. Bonds6

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide (PubChem CID 5128603) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
PubChem CID5128603
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCCCO
InChIInChI=1S/C12H14N2O3S/c15-7-3-6-13-11(16)8-18-12-14-9-4-1-2-5-10(9)17-12/h1-2,4-5,15H,3,6-8H2,(H,13,16)
InChIKeyYCEMLGMYWMJPHC-UHFFFAOYSA-N
XLogP1.42
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.42
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-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751340
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 86901787
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide (CID 5128603) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide is O=C(CSc1nc2ccccc2o1)NCCCO.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide?
The InChIKey is YCEMLGMYWMJPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-7-3-6-13-11(16)8-18-12-14-9-4-1-2-5-10(9)17-12/h1-2,4-5,15H,3,6-8H2,(H,13,16).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide has a molecular weight of 266.32 g/mol, XLogP of 1.42, 6 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-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 5128603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).