5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide

C22H18N4O2S — CID 2998145

IUPAC5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)N3C(=O)CSC3=C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-13-7-9-14(10-8-13)18-16(11-23)20(24)26-17(27)12-29-22(26)19(18)21(28)25-15-5-3-2-4-6-15/h2-10,18H,12,24H2,1H3,(H,25,28)
InChIKeyOLCJUAGTFNYBJT-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.21
Rot. Bonds3

About 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide

5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (PubChem CID 2998145) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
PubChem CID2998145
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
SMILESCc1ccc(C2C(C#N)=C(N)N3C(=O)CSC3=C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-13-7-9-14(10-8-13)18-16(11-23)20(24)26-17(27)12-29-22(26)19(18)21(28)25-15-5-3-2-4-6-15/h2-10,18H,12,24H2,1H3,(H,25,28)
InChIKeyOLCJUAGTFNYBJT-UHFFFAOYSA-N
XLogP3.21
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The IUPAC name of 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide (CID 2998145) is 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide.
What is the SMILES notation for 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The canonical SMILES for 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is Cc1ccc(C2C(C#N)=C(N)N3C(=O)CSC3=C2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
The InChIKey is OLCJUAGTFNYBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-13-7-9-14(10-8-13)18-16(11-23)20(24)26-17(27)12-29-22(26)19(18)21(28)25-15-5-3-2-4-6-15/h2-10,18H,12,24H2,1H3,(H,25,28).
What are the key properties of 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide?
5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-cyano-7-(4-methylphenyl)-3-oxo-N-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 2998145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).