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

C20H18FN7O2S — CID 59481226

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)cn1
InChIInChI=1S/C20H18FN7O2S/c1-12-7-23-16(8-22-12)9-24-18(29)17-13(2)26-19(31-17)27-11-25-28(20(27)30)10-14-3-5-15(21)6-4-14/h3-8,11H,9-10H2,1-2H3,(H,24,29)
InChIKeyQGCICRMMUPZJRA-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.01
Rot. Bonds6

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

2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 59481226) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID59481226
Molecular FormulaC20H18FN7O2S
Molecular Weight439.48 g/mol
Exact Mass439.12
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)cn1
InChIInChI=1S/C20H18FN7O2S/c1-12-7-23-16(8-22-12)9-24-18(29)17-13(2)26-19(31-17)27-11-25-28(20(27)30)10-14-3-5-15(21)6-4-14/h3-8,11H,9-10H2,1-2H3,(H,24,29)
InChIKeyQGCICRMMUPZJRA-UHFFFAOYSA-N
XLogP2.01
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-fluoro-N-methyl-N-(4-(pyrazin-2-yl)thiazol-2-yl)benzamide
CID 16661409
N-benzyl-2-(4-benzyl-1H-1,2,3-triazol-1-yl)-4-methylthiazole-5-carboxamide
CID 24957857
N-benzyl-2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methylthiazole-5-carboxamide
CID 25094597
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-(4-fluorobenzyl)-4-methylthiazole-5-carboxamide
CID 25094599
2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiazole-5-carboxamide
CID 25094875
2-(3-(cyclopropylmethyl)-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25094877
2-(3-(4-fluorobenzyl)-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25095149
2-(1-(cyclopropylmethyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25095675
4-methyl-2-(5-oxo-1-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-4(5H)-yl)-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25095930
2-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 44192371
2-(1-(4-fluorobenzyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methylthiazole-5-carboxamide
CID 44193601
Tetrahydro-pyridin-3-yl]-pyrazin-2-yl}-benzamide
CID 45274293

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-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide (CID 59481226) is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide is Cc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)cn1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QGCICRMMUPZJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c1-12-7-23-16(8-22-12)9-24-18(29)17-13(2)26-19(31-17)27-11-25-28(20(27)30)10-14-3-5-15(21)6-4-14/h3-8,11H,9-10H2,1-2H3,(H,24,29).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide?
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 2.01, 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-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59481226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).