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

C23H19FN6OS — CID 162688075

IUPAC3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(C)(C#N)C3)nc2-c2cccc(C#N)c2)c(F)c(C)n1
InChIInChI=1S/C23H19FN6OS/c1-13-7-17(18(24)14(2)27-13)20-19(16-6-4-5-15(8-16)9-25)28-21(32-20)29-22(31)30-11-23(3,10-26)12-30/h4-8H,11-12H2,1-3H3,(H,28,29,31)
InChIKeyKGHZTSSHTDNABC-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.88
Rot. Bonds3

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

3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide (PubChem CID 162688075) has the molecular formula C23H19FN6OS and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide
PubChem CID162688075
Molecular FormulaC23H19FN6OS
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC Name3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(C)(C#N)C3)nc2-c2cccc(C#N)c2)c(F)c(C)n1
InChIInChI=1S/C23H19FN6OS/c1-13-7-17(18(24)14(2)27-13)20-19(16-6-4-5-15(8-16)9-25)28-21(32-20)29-22(31)30-11-23(3,10-26)12-30/h4-8H,11-12H2,1-3H3,(H,28,29,31)
InChIKeyKGHZTSSHTDNABC-UHFFFAOYSA-N
XLogP4.88
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide?
The IUPAC name of 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide (CID 162688075) is 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide?
The canonical SMILES for 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CC(C)(C#N)C3)nc2-c2cccc(C#N)c2)c(F)c(C)n1.
What is the InChIKey of 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide?
The InChIKey is KGHZTSSHTDNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6OS/c1-13-7-17(18(24)14(2)27-13)20-19(16-6-4-5-15(8-16)9-25)28-21(32-20)29-22(31)30-11-23(3,10-26)12-30/h4-8H,11-12H2,1-3H3,(H,28,29,31).
What are the key properties of 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide?
3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-methylazetidine-1-carboxamide is sourced from PubChem (CID 162688075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).