4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

C20H23N3OS — CID 145326829

IUPAC4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(CC2CCCCCC2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H23N3OS/c1-15-19(14-24)22-20(25-15)23(13-17-6-4-2-3-5-7-17)18-10-8-16(12-21)9-11-18/h8-11,14,17H,2-7,13H2,1H3
InChIKeyDFTSNVGIRMCTJT-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.24
Rot. Bonds5

About 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 145326829) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID145326829
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCc1sc(N(CC2CCCCCC2)c2ccc(C#N)cc2)nc1C=O
InChIInChI=1S/C20H23N3OS/c1-15-19(14-24)22-20(25-15)23(13-17-6-4-2-3-5-7-17)18-10-8-16(12-21)9-11-18/h8-11,14,17H,2-7,13H2,1H3
InChIKeyDFTSNVGIRMCTJT-UHFFFAOYSA-N
XLogP5.24
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958
N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
CID 145326577
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326811
4-[[2-(difluoromethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027715
4-[2-(3-chlorophenyl)ethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326787
4-[[5-(difluoromethoxy)-2-fluorophenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028031
4-[[3-chloro-4-(2,2-difluoroethyl)phenyl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326583
4-[benzyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile;N-pyridin-3-ylsulfanylmethanamine
CID 145326731
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028059
2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236341

Frequently Asked Questions

What is the IUPAC name of 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 145326829) is 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is Cc1sc(N(CC2CCCCCC2)c2ccc(C#N)cc2)nc1C=O.
What is the InChIKey of 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is DFTSNVGIRMCTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15-19(14-24)22-20(25-15)23(13-17-6-4-2-3-5-7-17)18-10-8-16(12-21)9-11-18/h8-11,14,17H,2-7,13H2,1H3.
What are the key properties of 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 353.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 145326829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).