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

C19H17N3S — CID 144794792

IUPAC4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile
SMILESCc1cc(Cc2csc(-c3ccc(C#N)cc3)n2)c(C)cc1N
InChIInChI=1S/C19H17N3S/c1-12-8-18(21)13(2)7-16(12)9-17-11-23-19(22-17)15-5-3-14(10-20)4-6-15/h3-8,11H,9,21H2,1-2H3
InChIKeyOVPMPOGIXQRZJQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.47
Rot. Bonds3

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

4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile (PubChem CID 144794792) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile
PubChem CID144794792
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile
SMILESCc1cc(Cc2csc(-c3ccc(C#N)cc3)n2)c(C)cc1N
InChIInChI=1S/C19H17N3S/c1-12-8-18(21)13(2)7-16(12)9-17-11-23-19(22-17)15-5-3-14(10-20)4-6-15/h3-8,11H,9,21H2,1-2H3
InChIKeyOVPMPOGIXQRZJQ-UHFFFAOYSA-N
XLogP4.47
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 43667845
2-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 107504553
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 3799257
4-[2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethoxy]benzonitrile
CID 38629863
2-methyl-4-[[2-(7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-4-yl]methyl]aniline
CID 144794424
1-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 106818197
(4-cyanophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8765857
(5-cyano-2-fluorophenyl)methyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 37161591
2-amino-4-methyl-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
CID 90322282
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984266
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile (CID 144794792) is 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile is Cc1cc(Cc2csc(-c3ccc(C#N)cc3)n2)c(C)cc1N.
What is the InChIKey of 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is OVPMPOGIXQRZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S/c1-12-8-18(21)13(2)7-16(12)9-17-11-23-19(22-17)15-5-3-14(10-20)4-6-15/h3-8,11H,9,21H2,1-2H3.
What are the key properties of 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile?
4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 319.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 144794792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).