N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide

C21H18FN5OS — CID 53009953

IUPACN-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2nnn(-c3ccccc3)c2C)sc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H18FN5OS/c1-13-19(20(28)23-12-15-8-10-16(22)11-9-15)29-21(24-13)18-14(2)27(26-25-18)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyHTHZEIJHAIWVIG-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.08
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide

N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 53009953) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID53009953
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2nnn(-c3ccccc3)c2C)sc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H18FN5OS/c1-13-19(20(28)23-12-15-8-10-16(22)11-9-15)29-21(24-13)18-14(2)27(26-25-18)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyHTHZEIJHAIWVIG-UHFFFAOYSA-N
XLogP4.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide (CID 53009953) is N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide is Cc1nc(-c2nnn(-c3ccccc3)c2C)sc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is HTHZEIJHAIWVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13-19(20(28)23-12-15-8-10-16(22)11-9-15)29-21(24-13)18-14(2)27(26-25-18)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methyl-2-(5-methyl-1-phenyltriazol-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53009953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).