4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile

C26H20N4S — CID 142093955

IUPAC4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncs2)ccc1C#N
InChIInChI=1S/C26H20N4S/c1-19-5-2-3-8-25(19)26-12-23(10-9-22(26)14-28)30(17-24-15-29-18-31-24)16-21-7-4-6-20(11-21)13-27/h2-12,15,18H,16-17H2,1H3
InChIKeyKPRGEQPOQRHWQS-UHFFFAOYSA-N
MW420.54 g/mol
LogP6.07
Rot. Bonds6

About 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile

4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile (PubChem CID 142093955) has the molecular formula C26H20N4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile
PubChem CID142093955
Molecular FormulaC26H20N4S
Molecular Weight420.54 g/mol
Exact Mass420.14
IUPAC Name4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncs2)ccc1C#N
InChIInChI=1S/C26H20N4S/c1-19-5-2-3-8-25(19)26-12-23(10-9-22(26)14-28)30(17-24-15-29-18-31-24)16-21-7-4-6-20(11-21)13-27/h2-12,15,18H,16-17H2,1H3
InChIKeyKPRGEQPOQRHWQS-UHFFFAOYSA-N
XLogP6.07
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyano-3-naphthalen-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 142094274
4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid
CID 142094227
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzonitrile
CID 81281827
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
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4-amino-2-(2-methylphenyl)benzonitrile
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4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
CID 81278698
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
CID 82320394
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile (CID 142093955) is 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(N(Cc2cccc(C#N)c2)Cc2cncs2)ccc1C#N.
What is the InChIKey of 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile?
The InChIKey is KPRGEQPOQRHWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4S/c1-19-5-2-3-8-25(19)26-12-23(10-9-22(26)14-28)30(17-24-15-29-18-31-24)16-21-7-4-6-20(11-21)13-27/h2-12,15,18H,16-17H2,1H3.
What are the key properties of 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile?
4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile has a molecular weight of 420.54 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 142093955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).