N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

C22H19N3OS — CID 3661237

IUPACN-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(C(C#N)=Cc2ccc(C)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C22H19N3OS/c1-14-4-8-17(9-5-14)12-19(13-23)21-25-20(22(27-21)24-16(3)26)18-10-6-15(2)7-11-18/h4-12H,1-3H3,(H,24,26)
InChIKeyXUHZCQFBPWPLEN-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.45
Rot. Bonds4

About N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 3661237) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID3661237
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC NameN-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(C(C#N)=Cc2ccc(C)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C22H19N3OS/c1-14-4-8-17(9-5-14)12-19(13-23)21-25-20(22(27-21)24-16(3)26)18-10-6-15(2)7-11-18/h4-12H,1-3H3,(H,24,26)
InChIKeyXUHZCQFBPWPLEN-UHFFFAOYSA-N
XLogP5.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3706825
N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
CID 92947302
3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3139736
ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate
CID 4711105
N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
CID 6343459
N-[4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]phenyl]acetamide
CID 52747125
ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6128655
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 101002309
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 3661237) is N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is CC(=O)Nc1sc(C(C#N)=Cc2ccc(C)cc2)nc1-c1ccc(C)cc1.
What is the InChIKey of N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is XUHZCQFBPWPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-4-8-17(9-5-14)12-19(13-23)21-25-20(22(27-21)24-16(3)26)18-10-6-15(2)7-11-18/h4-12H,1-3H3,(H,24,26).
What are the key properties of N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 373.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 3661237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).