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

C15H14FN5OS — CID 99819984

IUPAC2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCn1cnc(CNC(=O)c2csc(Cc3cccc(F)c3)n2)n1
InChIInChI=1S/C15H14FN5OS/c1-21-9-18-13(20-21)7-17-15(22)12-8-23-14(19-12)6-10-3-2-4-11(16)5-10/h2-5,8-9H,6-7H2,1H3,(H,17,22)
InChIKeyPDDIAQORDLLHQN-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.93
Rot. Bonds5

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

2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 99819984) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID99819984
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCn1cnc(CNC(=O)c2csc(Cc3cccc(F)c3)n2)n1
InChIInChI=1S/C15H14FN5OS/c1-21-9-18-13(20-21)7-17-15(22)12-8-23-14(19-12)6-10-3-2-4-11(16)5-10/h2-5,8-9H,6-7H2,1H3,(H,17,22)
InChIKeyPDDIAQORDLLHQN-UHFFFAOYSA-N
XLogP1.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 110021501
7-[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]heptanoic acid
CID 120524058
2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
2-[(2,6-dimethoxyphenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46003459
2-[(3-fluorophenyl)methyl]-N-(3-hydroxy-4-methoxybutyl)-1,3-thiazole-4-carboxamide
CID 110021786
2-[(3-fluorophenyl)methyl]-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021543
2-[(4-fluorophenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46149440
2-(2-aminoethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 80682880
4-[[[2-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542701
2-[(3-fluorophenyl)methyl]-N-(1,3,3-trimethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 166343545
2-[(3-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide
CID 110021989
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide (CID 99819984) is 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is Cn1cnc(CNC(=O)c2csc(Cc3cccc(F)c3)n2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PDDIAQORDLLHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS/c1-21-9-18-13(20-21)7-17-15(22)12-8-23-14(19-12)6-10-3-2-4-11(16)5-10/h2-5,8-9H,6-7H2,1H3,(H,17,22).
What are the key properties of 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 99819984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).