3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C21H24FN5OS — CID 92637059

IUPAC3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nccs2)c(CC2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H24FN5OS/c1-26-14-18(20(28)24-21-23-8-11-29-21)19(25-26)12-15-6-9-27(10-7-15)13-16-2-4-17(22)5-3-16/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H,23,24,28)
InChIKeyLPKLMDCNENILBJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.72
Rot. Bonds6

About 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 92637059) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID92637059
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nccs2)c(CC2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C21H24FN5OS/c1-26-14-18(20(28)24-21-23-8-11-29-21)19(25-26)12-15-6-9-27(10-7-15)13-16-2-4-17(22)5-3-16/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H,23,24,28)
InChIKeyLPKLMDCNENILBJ-UHFFFAOYSA-N
XLogP3.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 92637059) is 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nccs2)c(CC2CCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is LPKLMDCNENILBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-26-14-18(20(28)24-21-23-8-11-29-21)19(25-26)12-15-6-9-27(10-7-15)13-16-2-4-17(22)5-3-16/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H,23,24,28).
What are the key properties of 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 92637059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).