N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H22N2O3S — CID 18195767

IUPACN-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2ccccc21)NCCSCc1ccccc1
InChIInChI=1S/C20H22N2O3S/c23-19(21-12-14-26-15-16-7-2-1-3-8-16)11-6-13-22-17-9-4-5-10-18(17)25-20(22)24/h1-5,7-10H,6,11-15H2,(H,21,23)
InChIKeyLXBSCMNVEXMAEE-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.42
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 18195767) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID18195767
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2ccccc21)NCCSCc1ccccc1
InChIInChI=1S/C20H22N2O3S/c23-19(21-12-14-26-15-16-7-2-1-3-8-16)11-6-13-22-17-9-4-5-10-18(17)25-20(22)24/h1-5,7-10H,6,11-15H2,(H,21,23)
InChIKeyLXBSCMNVEXMAEE-UHFFFAOYSA-N
XLogP3.42
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylpropyl)propanamide
CID 27844689
N',N'-dibenzyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 9293605
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 7974357
N-(4-morpholin-4-ylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 47041811
propan-2-yl 3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]propanoate
CID 18204942
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712
4-methoxy-N-[2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]ethyl]benzamide
CID 55879575
N'-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N'-phenylbutanehydrazide
CID 18121118
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46454589

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 18195767) is N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is O=C(CCCn1c(=O)oc2ccccc21)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is LXBSCMNVEXMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-19(21-12-14-26-15-16-7-2-1-3-8-16)11-6-13-22-17-9-4-5-10-18(17)25-20(22)24/h1-5,7-10H,6,11-15H2,(H,21,23).
What are the key properties of N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 370.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 18195767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).