methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C24H18F3N3O2S2 — CID 156849363

IUPACmethyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3cccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C24H18F3N3O2S2/c1-32-22(31)17-11-16(24(25,26)27)12-28-21(17)30-23-29-19(20(34-23)15-8-9-15)14-6-4-13(5-7-14)18-3-2-10-33-18/h2-7,10-12,15H,8-9H2,1H3,(H,28,29,30)
InChIKeyZXXSDDBLNIWWDF-UHFFFAOYSA-N
MW501.56 g/mol
LogP7.36
Rot. Bonds6

About methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849363) has the molecular formula C24H18F3N3O2S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849363
Molecular FormulaC24H18F3N3O2S2
Molecular Weight501.56 g/mol
Exact Mass501.08
IUPAC Namemethyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3cccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C24H18F3N3O2S2/c1-32-22(31)17-11-16(24(25,26)27)12-28-21(17)30-23-29-19(20(34-23)15-8-9-15)14-6-4-13(5-7-14)18-3-2-10-33-18/h2-7,10-12,15H,8-9H2,1H3,(H,28,29,30)
InChIKeyZXXSDDBLNIWWDF-UHFFFAOYSA-N
XLogP7.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849363) is methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3cccs3)cc2)c(C2CC2)s1.
What is the InChIKey of methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZXXSDDBLNIWWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S2/c1-32-22(31)17-11-16(24(25,26)27)12-28-21(17)30-23-29-19(20(34-23)15-8-9-15)14-6-4-13(5-7-14)18-3-2-10-33-18/h2-7,10-12,15H,8-9H2,1H3,(H,28,29,30).
What are the key properties of methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).