N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C24H23ClFN7O2S — CID 3837709

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NCc5ccc(F)c(Cl)c5)cs4)CC3)c(C)n2n1
InChIInChI=1S/C24H23ClFN7O2S/c1-13-9-20-29-30-21(14(2)33(20)31-13)24(35)32-7-5-16(6-8-32)23-28-19(12-36-23)22(34)27-11-15-3-4-18(26)17(25)10-15/h3-4,9-10,12,16H,5-8,11H2,1-2H3,(H,27,34)
InChIKeyPUJSXWZKDWZQAD-UHFFFAOYSA-N
MW528.01 g/mol
LogP3.94
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3837709) has the molecular formula C24H23ClFN7O2S and a molecular weight of 528.01 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3837709
Molecular FormulaC24H23ClFN7O2S
Molecular Weight528.01 g/mol
Exact Mass527.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NCc5ccc(F)c(Cl)c5)cs4)CC3)c(C)n2n1
InChIInChI=1S/C24H23ClFN7O2S/c1-13-9-20-29-30-21(14(2)33(20)31-13)24(35)32-7-5-16(6-8-32)23-28-19(12-36-23)22(34)27-11-15-3-4-18(26)17(25)10-15/h3-4,9-10,12,16H,5-8,11H2,1-2H3,(H,27,34)
InChIKeyPUJSXWZKDWZQAD-UHFFFAOYSA-N
XLogP3.94
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3837709) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NCc5ccc(F)c(Cl)c5)cs4)CC3)c(C)n2n1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PUJSXWZKDWZQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2S/c1-13-9-20-29-30-21(14(2)33(20)31-13)24(35)32-7-5-16(6-8-32)23-28-19(12-36-23)22(34)27-11-15-3-4-18(26)17(25)10-15/h3-4,9-10,12,16H,5-8,11H2,1-2H3,(H,27,34).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3837709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).