3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide

C24H19N5O2S — CID 58188127

IUPAC3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide
SMILESCc1ccc(-c2cc(Oc3nccs3)cc(C(=O)NCc3cnc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C24H19N5O2S/c1-15-3-4-22(20(7-15)11-25)18-8-19(10-21(9-18)31-24-26-5-6-32-24)23(30)29-14-17-12-27-16(2)28-13-17/h3-10,12-13H,14H2,1-2H3,(H,29,30)
InChIKeyHEGDNHMOBPGFHI-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.81
Rot. Bonds6

About 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide

3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide (PubChem CID 58188127) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide
PubChem CID58188127
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide
SMILESCc1ccc(-c2cc(Oc3nccs3)cc(C(=O)NCc3cnc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C24H19N5O2S/c1-15-3-4-22(20(7-15)11-25)18-8-19(10-21(9-18)31-24-26-5-6-32-24)23(30)29-14-17-12-27-16(2)28-13-17/h3-10,12-13H,14H2,1-2H3,(H,29,30)
InChIKeyHEGDNHMOBPGFHI-UHFFFAOYSA-N
XLogP4.81
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide (CID 58188127) is 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide is Cc1ccc(-c2cc(Oc3nccs3)cc(C(=O)NCc3cnc(C)nc3)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide?
The InChIKey is HEGDNHMOBPGFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-15-3-4-22(20(7-15)11-25)18-8-19(10-21(9-18)31-24-26-5-6-32-24)23(30)29-14-17-12-27-16(2)28-13-17/h3-10,12-13H,14H2,1-2H3,(H,29,30).
What are the key properties of 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide?
3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide has a molecular weight of 441.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(1,3-thiazol-2-yloxy)benzamide is sourced from PubChem (CID 58188127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).