4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide

C24H21FN6OS — CID 162688141

IUPAC4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(F)(C#N)CC3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C24H21FN6OS/c1-15-10-19(11-16(2)28-15)21-20(18-5-3-4-17(12-18)13-26)29-22(33-21)30-23(32)31-8-6-24(25,14-27)7-9-31/h3-5,10-12H,6-9H2,1-2H3,(H,29,30,32)
InChIKeyQZUHTMOWMLCURQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.22
Rot. Bonds3

About 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide

4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide (PubChem CID 162688141) has the molecular formula C24H21FN6OS and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide
PubChem CID162688141
Molecular FormulaC24H21FN6OS
Molecular Weight460.54 g/mol
Exact Mass460.15
IUPAC Name4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(F)(C#N)CC3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C24H21FN6OS/c1-15-10-19(11-16(2)28-15)21-20(18-5-3-4-17(12-18)13-26)29-22(33-21)30-23(32)31-8-6-24(25,14-27)7-9-31/h3-5,10-12H,6-9H2,1-2H3,(H,29,30,32)
InChIKeyQZUHTMOWMLCURQ-UHFFFAOYSA-N
XLogP5.22
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide?
The IUPAC name of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide (CID 162688141) is 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCC(F)(C#N)CC3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide?
The InChIKey is QZUHTMOWMLCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6OS/c1-15-10-19(11-16(2)28-15)21-20(18-5-3-4-17(12-18)13-26)29-22(33-21)30-23(32)31-8-6-24(25,14-27)7-9-31/h3-5,10-12H,6-9H2,1-2H3,(H,29,30,32).
What are the key properties of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide?
4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 162688141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).