N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide

C18H17ClN2O2S — CID 53382908

IUPACN-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(-c2cccs2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2S/c1-2-3-10-20-17(22)15-16(12-6-8-13(19)9-7-12)23-18(21-15)14-5-4-11-24-14/h4-9,11H,2-3,10H2,1H3,(H,20,22)
InChIKeyYWNXLUDSQABYLO-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.25
Rot. Bonds6

About N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide

N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 53382908) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
PubChem CID53382908
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1nc(-c2cccs2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2S/c1-2-3-10-20-17(22)15-16(12-6-8-13(19)9-7-12)23-18(21-15)14-5-4-11-24-14/h4-9,11H,2-3,10H2,1H3,(H,20,22)
InChIKeyYWNXLUDSQABYLO-UHFFFAOYSA-N
XLogP5.25
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide (CID 53382908) is N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1nc(-c2cccs2)oc1-c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is YWNXLUDSQABYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-2-3-10-20-17(22)15-16(12-6-8-13(19)9-7-12)23-18(21-15)14-5-4-11-24-14/h4-9,11H,2-3,10H2,1H3,(H,20,22).
What are the key properties of N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 360.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53382908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).