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

C25H23FN6OS — CID 162688073

IUPAC4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(C)(C#N)CC3)nc2-c2cccc(C#N)c2)c(F)c(C)n1
InChIInChI=1S/C25H23FN6OS/c1-15-11-19(20(26)16(2)29-15)22-21(18-6-4-5-17(12-18)13-27)30-23(34-22)31-24(33)32-9-7-25(3,14-28)8-10-32/h4-6,11-12H,7-10H2,1-3H3,(H,30,31,33)
InChIKeyCHDWLPJVFWRYPZ-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.66
Rot. Bonds3

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

4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide (PubChem CID 162688073) has the molecular formula C25H23FN6OS and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide
PubChem CID162688073
Molecular FormulaC25H23FN6OS
Molecular Weight474.57 g/mol
Exact Mass474.16
IUPAC Name4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(C)(C#N)CC3)nc2-c2cccc(C#N)c2)c(F)c(C)n1
InChIInChI=1S/C25H23FN6OS/c1-15-11-19(20(26)16(2)29-15)22-21(18-6-4-5-17(12-18)13-27)30-23(34-22)31-24(33)32-9-7-25(3,14-28)8-10-32/h4-6,11-12H,7-10H2,1-3H3,(H,30,31,33)
InChIKeyCHDWLPJVFWRYPZ-UHFFFAOYSA-N
XLogP5.66
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.66
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-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide?
The IUPAC name of 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide (CID 162688073) is 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCC(C)(C#N)CC3)nc2-c2cccc(C#N)c2)c(F)c(C)n1.
What is the InChIKey of 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide?
The InChIKey is CHDWLPJVFWRYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6OS/c1-15-11-19(20(26)16(2)29-15)22-21(18-6-4-5-17(12-18)13-27)30-23(34-22)31-24(33)32-9-7-25(3,14-28)8-10-32/h4-6,11-12H,7-10H2,1-3H3,(H,30,31,33).
What are the key properties of 4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide?
4-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 5.66, 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-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 162688073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).