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

C24H23N3OS — CID 3706825

IUPACN-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(C(C#N)=Cc2ccc(C(C)C)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H23N3OS/c1-15(2)19-11-7-18(8-12-19)13-21(14-25)23-27-22(24(29-23)26-17(4)28)20-9-5-16(3)6-10-20/h5-13,15H,1-4H3,(H,26,28)
InChIKeyXITUPQMBXCNASS-UHFFFAOYSA-N
MW401.54 g/mol
LogP6.26
Rot. Bonds5

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

N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 3706825) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID3706825
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC NameN-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(C(C#N)=Cc2ccc(C(C)C)cc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H23N3OS/c1-15(2)19-11-7-18(8-12-19)13-21(14-25)23-27-22(24(29-23)26-17(4)28)20-9-5-16(3)6-10-20/h5-13,15H,1-4H3,(H,26,28)
InChIKeyXITUPQMBXCNASS-UHFFFAOYSA-N
XLogP6.26
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 56.26
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-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3661237
N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
CID 92947302
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3139736
(E)-2-[5-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-thiadiazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 166611263
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate
CID 4711105
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide
CID 34314198
ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6128655
N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
CID 6343459

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 3706825) is N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is CC(=O)Nc1sc(C(C#N)=Cc2ccc(C(C)C)cc2)nc1-c1ccc(C)cc1.
What is the InChIKey of N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is XITUPQMBXCNASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-15(2)19-11-7-18(8-12-19)13-21(14-25)23-27-22(24(29-23)26-17(4)28)20-9-5-16(3)6-10-20/h5-13,15H,1-4H3,(H,26,28).
What are the key properties of N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 6.26, 5 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-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 3706825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).