N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide

C22H20N4O2S — CID 7223011

IUPACN'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)c1
InChIInChI=1S/C22H20N4O2S/c1-14-6-5-8-16(12-14)22-25-15(2)19(29-22)10-11-24-20(27)21(28)26-18-9-4-3-7-17(18)13-23/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyYHVITRONKIXUGL-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.60
Rot. Bonds5

About N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide

N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide (PubChem CID 7223011) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide
PubChem CID7223011
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)c1
InChIInChI=1S/C22H20N4O2S/c1-14-6-5-8-16(12-14)22-25-15(2)19(29-22)10-11-24-20(27)21(28)26-18-9-4-3-7-17(18)13-23/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyYHVITRONKIXUGL-UHFFFAOYSA-N
XLogP3.60
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide (CID 7223011) is N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide is Cc1cccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)c1.
What is the InChIKey of N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide?
The InChIKey is YHVITRONKIXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-6-5-8-16(12-14)22-25-15(2)19(29-22)10-11-24-20(27)21(28)26-18-9-4-3-7-17(18)13-23/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide?
N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide has a molecular weight of 404.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]oxamide is sourced from PubChem (CID 7223011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).