N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide

C17H14F3N3OS2 — CID 145485656

IUPACN-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide
SMILESCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1
InChIInChI=1S/C17H14F3N3OS2/c1-10-9-25-16(22-10)23-15(24)14-7-6-11(26-14)8-21-13-5-3-2-4-12(13)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,23,24)
InChIKeyWZRZJIJWXNTMHY-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.40
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide (PubChem CID 145485656) has the molecular formula C17H14F3N3OS2 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide
PubChem CID145485656
Molecular FormulaC17H14F3N3OS2
Molecular Weight397.45 g/mol
Exact Mass397.05
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide
SMILESCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1
InChIInChI=1S/C17H14F3N3OS2/c1-10-9-25-16(22-10)23-15(24)14-7-6-11(26-14)8-21-13-5-3-2-4-12(13)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,23,24)
InChIKeyWZRZJIJWXNTMHY-UHFFFAOYSA-N
XLogP5.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide (CID 145485656) is N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide is Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide?
The InChIKey is WZRZJIJWXNTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS2/c1-10-9-25-16(22-10)23-15(24)14-7-6-11(26-14)8-21-13-5-3-2-4-12(13)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,23,24).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide?
N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 145485656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).