2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide

C18H15FN6O2S2 — CID 59481233

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1
InChIInChI=1S/C18H15FN6O2S2/c1-11-15(16(26)21-8-14-20-6-7-28-14)29-17(23-11)24-10-22-25(18(24)27)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,21,26)
InChIKeyIQRZOMPLJJMCHC-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.37
Rot. Bonds6

About 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide

2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59481233) has the molecular formula C18H15FN6O2S2 and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID59481233
Molecular FormulaC18H15FN6O2S2
Molecular Weight430.49 g/mol
Exact Mass430.07
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1
InChIInChI=1S/C18H15FN6O2S2/c1-11-15(16(26)21-8-14-20-6-7-28-14)29-17(23-11)24-10-22-25(18(24)27)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,21,26)
InChIKeyIQRZOMPLJJMCHC-UHFFFAOYSA-N
XLogP2.37
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 58051049
2-[1-[[4-(fluoromethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 70961351
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
CID 59481294
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 59481251
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 59481201
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-N-(pyrimidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 59481213
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 59481197
4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide
CID 58051112
N-[(4-fluorophenyl)methyl]-4-methyl-2-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 143649244
N-benzyl-2-[3-(4-fluorophenyl)-5-methyl-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 58031500
2-(cyclopropylmethyl)-4-[4-methyl-5-(3-pyridin-4-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 58051140
2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 86825597

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide (CID 59481233) is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is IQRZOMPLJJMCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O2S2/c1-11-15(16(26)21-8-14-20-6-7-28-14)29-17(23-11)24-10-22-25(18(24)27)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,21,26).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide?
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59481233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).