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

C17H15N3O3S — CID 2122382

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H15N3O3S/c21-15(20-16(22)18-10-12-6-2-1-3-7-12)11-24-17-19-13-8-4-5-9-14(13)23-17/h1-9H,10-11H2,(H2,18,20,21,22)
InChIKeyIXIOZGMQTSWFMF-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.95
Rot. Bonds5

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide (PubChem CID 2122382) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
PubChem CID2122382
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H15N3O3S/c21-15(20-16(22)18-10-12-6-2-1-3-7-12)11-24-17-19-13-8-4-5-9-14(13)23-17/h1-9H,10-11H2,(H2,18,20,21,22)
InChIKeyIXIOZGMQTSWFMF-UHFFFAOYSA-N
XLogP2.95
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Nitro-benzylsulfanyl)-benzooxazole
CID 497456
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
5-[4-[2-[N-(2-benzoxazolyl)-N-methylamino]ethoxy]benzyl]-2,4-thiazolidinedione
CID 9822139
(1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 9967252
1-(4-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-diethylazetidine-2,4-dione
CID 44626999
4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865735
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
2-[(2-Nitrophenyl)methylthio]-1,3-benzoxazole
CID 497458
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 774032
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3653012

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide (CID 2122382) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide is O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide?
The InChIKey is IXIOZGMQTSWFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-15(20-16(22)18-10-12-6-2-1-3-7-12)11-24-17-19-13-8-4-5-9-14(13)23-17/h1-9H,10-11H2,(H2,18,20,21,22).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide has a molecular weight of 341.39 g/mol, XLogP of 2.95, 5 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-(benzylcarbamoyl)acetamide is sourced from PubChem (CID 2122382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).