5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide

C18H23N3O3S — CID 57328394

IUPAC5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIInChI=1S/C18H23N3O3S/c1-13-16(17(21-24-13)14-8-4-2-5-9-14)18(23)20-11-7-3-6-10-19-15(22)12-25/h2,4-5,8-9,25H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyWWLIISZAGFGMDE-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.60
Rot. Bonds9

About 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide

5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide (PubChem CID 57328394) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide
PubChem CID57328394
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
InChIInChI=1S/C18H23N3O3S/c1-13-16(17(21-24-13)14-8-4-2-5-9-14)18(23)20-11-7-3-6-10-19-15(22)12-25/h2,4-5,8-9,25H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyWWLIISZAGFGMDE-UHFFFAOYSA-N
XLogP2.60
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 60516330
N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
CID 11482903
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
2,2-dimethyl-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 119249512
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
N-[(5-chlorothiophen-2-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 32826150
N-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 72861448
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
5-methyl-3-phenyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-carboxamide
CID 165343278

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide (CID 57328394) is 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS.
What is the InChIKey of 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide?
The InChIKey is WWLIISZAGFGMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-16(17(21-24-13)14-8-4-2-5-9-14)18(23)20-11-7-3-6-10-19-15(22)12-25/h2,4-5,8-9,25H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide?
5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 57328394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).