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

C20H17FN6O2S — CID 59481190

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C20H17FN6O2S/c1-13-17(18(28)23-10-15-3-2-8-22-9-15)30-19(25-13)26-12-24-27(20(26)29)11-14-4-6-16(21)7-5-14/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyBKCQAKQXZWKPRF-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.31
Rot. Bonds6

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

2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59481190) has the molecular formula C20H17FN6O2S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-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-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID59481190
Molecular FormulaC20H17FN6O2S
Molecular Weight424.46 g/mol
Exact Mass424.11
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C20H17FN6O2S/c1-13-17(18(28)23-10-15-3-2-8-22-9-15)30-19(25-13)26-12-24-27(20(26)29)11-14-4-6-16(21)7-5-14/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyBKCQAKQXZWKPRF-UHFFFAOYSA-N
XLogP2.31
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(pyridin-3-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-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 59481190) is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is BKCQAKQXZWKPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2S/c1-13-17(18(28)23-10-15-3-2-8-22-9-15)30-19(25-13)26-12-24-27(20(26)29)11-14-4-6-16(21)7-5-14/h2-9,12H,10-11H2,1H3,(H,23,28).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59481190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).