2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide

C22H20F2N2OS — CID 58319307

IUPAC2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1c(F)cc([C@@H](C)NC(=O)c2csc(-c3cccc(C4CC4)c3)n2)cc1F
InChIInChI=1S/C22H20F2N2OS/c1-12-18(23)9-17(10-19(12)24)13(2)25-21(27)20-11-28-22(26-20)16-5-3-4-15(8-16)14-6-7-14/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyGEZNRJCRZOBUPV-CYBMUJFWSA-N
MW398.48 g/mol
LogP5.77
Rot. Bonds5

About 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 58319307) has the molecular formula C22H20F2N2OS and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID58319307
Molecular FormulaC22H20F2N2OS
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1c(F)cc([C@@H](C)NC(=O)c2csc(-c3cccc(C4CC4)c3)n2)cc1F
InChIInChI=1S/C22H20F2N2OS/c1-12-18(23)9-17(10-19(12)24)13(2)25-21(27)20-11-28-22(26-20)16-5-3-4-15(8-16)14-6-7-14/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyGEZNRJCRZOBUPV-CYBMUJFWSA-N
XLogP5.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 58319307) is 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide is Cc1c(F)cc([C@@H](C)NC(=O)c2csc(-c3cccc(C4CC4)c3)n2)cc1F.
What is the InChIKey of 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GEZNRJCRZOBUPV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F2N2OS/c1-12-18(23)9-17(10-19(12)24)13(2)25-21(27)20-11-28-22(26-20)16-5-3-4-15(8-16)14-6-7-14/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylphenyl)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58319307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).