N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

C16H18N4O3S — CID 1245157

IUPACN-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N
InChIInChI=1S/C16H18N4O3S/c1-6-11-12(9(3)23-19-11)14(21)18-15-10(7-17)8(2)13(24-15)16(22)20(4)5/h6H2,1-5H3,(H,18,21)
InChIKeyMLCLYJBCGWICPV-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.74
Rot. Bonds4

About N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1245157) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1245157
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N
InChIInChI=1S/C16H18N4O3S/c1-6-11-12(9(3)23-19-11)14(21)18-15-10(7-17)8(2)13(24-15)16(22)20(4)5/h6H2,1-5H3,(H,18,21)
InChIKeyMLCLYJBCGWICPV-UHFFFAOYSA-N
XLogP2.74
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (CID 1245157) is N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N.
What is the InChIKey of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MLCLYJBCGWICPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-6-11-12(9(3)23-19-11)14(21)18-15-10(7-17)8(2)13(24-15)16(22)20(4)5/h6H2,1-5H3,(H,18,21).
What are the key properties of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1245157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).