3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide

C21H23FN6O2S — CID 71796782

IUPAC3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide
SMILESCc1nnsc1C(=O)N1CCC(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CC1
InChIInChI=1S/C21H23FN6O2S/c1-13-19(31-26-24-13)21(30)28-9-7-14(8-10-28)12-23-20(29)18-11-17(25-27(18)2)15-3-5-16(22)6-4-15/h3-6,11,14H,7-10,12H2,1-2H3,(H,23,29)
InChIKeyDTNZBENZNJQHHQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.67
Rot. Bonds5

About 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide (PubChem CID 71796782) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide
PubChem CID71796782
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide
SMILESCc1nnsc1C(=O)N1CCC(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CC1
InChIInChI=1S/C21H23FN6O2S/c1-13-19(31-26-24-13)21(30)28-9-7-14(8-10-28)12-23-20(29)18-11-17(25-27(18)2)15-3-5-16(22)6-4-15/h3-6,11,14H,7-10,12H2,1-2H3,(H,23,29)
InChIKeyDTNZBENZNJQHHQ-UHFFFAOYSA-N
XLogP2.67
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide (CID 71796782) is 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide is Cc1nnsc1C(=O)N1CCC(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is DTNZBENZNJQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-13-19(31-26-24-13)21(30)28-9-7-14(8-10-28)12-23-20(29)18-11-17(25-27(18)2)15-3-5-16(22)6-4-15/h3-6,11,14H,7-10,12H2,1-2H3,(H,23,29).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71796782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).