N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H17F2N3OS — CID 56584644

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2nc(C)c(C(=O)NC(C#N)c3ccc(F)cc3F)s2)c(C)c1
InChIInChI=1S/C21H17F2N3OS/c1-11-4-6-15(12(2)8-11)21-25-13(3)19(28-21)20(27)26-18(10-24)16-7-5-14(22)9-17(16)23/h4-9,18H,1-3H3,(H,26,27)
InChIKeyBVFHTBFOGQUIOC-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.01
Rot. Bonds4

About N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 56584644) has the molecular formula C21H17F2N3OS and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID56584644
Molecular FormulaC21H17F2N3OS
Molecular Weight397.45 g/mol
Exact Mass397.11
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2nc(C)c(C(=O)NC(C#N)c3ccc(F)cc3F)s2)c(C)c1
InChIInChI=1S/C21H17F2N3OS/c1-11-4-6-15(12(2)8-11)21-25-13(3)19(28-21)20(27)26-18(10-24)16-7-5-14(22)9-17(16)23/h4-9,18H,1-3H3,(H,26,27)
InChIKeyBVFHTBFOGQUIOC-UHFFFAOYSA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 56584644) is N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1ccc(-c2nc(C)c(C(=O)NC(C#N)c3ccc(F)cc3F)s2)c(C)c1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BVFHTBFOGQUIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3OS/c1-11-4-6-15(12(2)8-11)21-25-13(3)19(28-21)20(27)26-18(10-24)16-7-5-14(22)9-17(16)23/h4-9,18H,1-3H3,(H,26,27).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56584644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).