N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide

C17H11ClN4O3S — CID 167820423

IUPACN-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide
SMILESCc1c(C(N)=O)sc(NC(=O)c2coc(-c3ccccc3Cl)n2)c1C#N
InChIInChI=1S/C17H11ClN4O3S/c1-8-10(6-19)17(26-13(8)14(20)23)22-15(24)12-7-25-16(21-12)9-4-2-3-5-11(9)18/h2-5,7H,1H3,(H2,20,23)(H,22,24)
InChIKeyOILNZNUXEZMFPS-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.59
Rot. Bonds4

About N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide

N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 167820423) has the molecular formula C17H11ClN4O3S and a molecular weight of 386.82 g/mol. Its IUPAC name is N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID167820423
Molecular FormulaC17H11ClN4O3S
Molecular Weight386.82 g/mol
Exact Mass386.02
IUPAC NameN-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide
SMILESCc1c(C(N)=O)sc(NC(=O)c2coc(-c3ccccc3Cl)n2)c1C#N
InChIInChI=1S/C17H11ClN4O3S/c1-8-10(6-19)17(26-13(8)14(20)23)22-15(24)12-7-25-16(21-12)9-4-2-3-5-11(9)18/h2-5,7H,1H3,(H2,20,23)(H,22,24)
InChIKeyOILNZNUXEZMFPS-UHFFFAOYSA-N
XLogP3.59
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide (CID 167820423) is N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide is Cc1c(C(N)=O)sc(NC(=O)c2coc(-c3ccccc3Cl)n2)c1C#N.
What is the InChIKey of N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is OILNZNUXEZMFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3S/c1-8-10(6-19)17(26-13(8)14(20)23)22-15(24)12-7-25-16(21-12)9-4-2-3-5-11(9)18/h2-5,7H,1H3,(H2,20,23)(H,22,24).
What are the key properties of N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide?
N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 386.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-3-cyano-4-methylthiophen-2-yl)-2-(2-chlorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167820423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).