4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C21H22F3N5O2S — CID 55767185

IUPAC4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C21H22F3N5O2S/c1-13-17(32-19(26-13)14-6-8-15(9-7-14)21(22,23)24)18(30)25-10-4-12-29-20(31)28-11-3-2-5-16(28)27-29/h6-9H,2-5,10-12H2,1H3,(H,25,30)
InChIKeyJKVYMORITWPDRK-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.65
Rot. Bonds6

About 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55767185) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55767185
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C21H22F3N5O2S/c1-13-17(32-19(26-13)14-6-8-15(9-7-14)21(22,23)24)18(30)25-10-4-12-29-20(31)28-11-3-2-5-16(28)27-29/h6-9H,2-5,10-12H2,1H3,(H,25,30)
InChIKeyJKVYMORITWPDRK-UHFFFAOYSA-N
XLogP3.65
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 55767185) is 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JKVYMORITWPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-13-17(32-19(26-13)14-6-8-15(9-7-14)21(22,23)24)18(30)25-10-4-12-29-20(31)28-11-3-2-5-16(28)27-29/h6-9H,2-5,10-12H2,1H3,(H,25,30).
What are the key properties of 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55767185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).