2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide

C20H18FN5O2S — CID 55862735

IUPAC2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C20H18FN5O2S/c1-13-17(29-19(23-13)14-6-8-15(21)9-7-14)18(27)22-10-4-12-26-20(28)25-11-3-2-5-16(25)24-26/h2-3,5-9,11H,4,10,12H2,1H3,(H,22,27)
InChIKeySFEIYLACZVCINX-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.89
Rot. Bonds6

About 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide

2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide (PubChem CID 55862735) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide
PubChem CID55862735
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C20H18FN5O2S/c1-13-17(29-19(23-13)14-6-8-15(21)9-7-14)18(27)22-10-4-12-26-20(28)25-11-3-2-5-16(25)24-26/h2-3,5-9,11H,4,10,12H2,1H3,(H,22,27)
InChIKeySFEIYLACZVCINX-UHFFFAOYSA-N
XLogP2.89
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide (CID 55862735) is 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SFEIYLACZVCINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-13-17(29-19(23-13)14-6-8-15(21)9-7-14)18(27)22-10-4-12-26-20(28)25-11-3-2-5-16(25)24-26/h2-3,5-9,11H,4,10,12H2,1H3,(H,22,27).
What are the key properties of 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide?
2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55862735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).