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

C22H20FN5O2S — CID 162688223

IUPACN-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(C)(O)C3)nc2-c2cccc(C#N)c2)c(F)c(C)n1
InChIInChI=1S/C22H20FN5O2S/c1-12-7-16(17(23)13(2)25-12)19-18(15-6-4-5-14(8-15)9-24)26-20(31-19)27-21(29)28-10-22(3,30)11-28/h4-8,30H,10-11H2,1-3H3,(H,26,27,29)
InChIKeyJGBJWSNBSURFSW-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.10
Rot. Bonds3

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

N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide (PubChem CID 162688223) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
PubChem CID162688223
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC NameN-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CC(C)(O)C3)nc2-c2cccc(C#N)c2)c(F)c(C)n1
InChIInChI=1S/C22H20FN5O2S/c1-12-7-16(17(23)13(2)25-12)19-18(15-6-4-5-14(8-15)9-24)26-20(31-19)27-21(29)28-10-22(3,30)11-28/h4-8,30H,10-11H2,1-3H3,(H,26,27,29)
InChIKeyJGBJWSNBSURFSW-UHFFFAOYSA-N
XLogP4.10
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide (CID 162688223) is N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CC(C)(O)C3)nc2-c2cccc(C#N)c2)c(F)c(C)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
The InChIKey is JGBJWSNBSURFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-12-7-16(17(23)13(2)25-12)19-18(15-6-4-5-14(8-15)9-24)26-20(31-19)27-21(29)28-10-22(3,30)11-28/h4-8,30H,10-11H2,1-3H3,(H,26,27,29).
What are the key properties of N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(3-fluoro-2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxy-3-methylazetidine-1-carboxamide is sourced from PubChem (CID 162688223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).