4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile

C25H21N3OS — CID 72706185

IUPAC4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile
SMILESCOc1ccc(CNc2nc(-c3ccccc3)c(Cc3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C25H21N3OS/c1-29-22-13-11-20(12-14-22)17-27-25-28-24(21-5-3-2-4-6-21)23(30-25)15-18-7-9-19(16-26)10-8-18/h2-14H,15,17H2,1H3,(H,27,28)
InChIKeyYDLKRSNHZGYRKZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.89
Rot. Bonds7

About 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile

4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile (PubChem CID 72706185) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile
PubChem CID72706185
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile
SMILESCOc1ccc(CNc2nc(-c3ccccc3)c(Cc3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C25H21N3OS/c1-29-22-13-11-20(12-14-22)17-27-25-28-24(21-5-3-2-4-6-21)23(30-25)15-18-7-9-19(16-26)10-8-18/h2-14H,15,17H2,1H3,(H,27,28)
InChIKeyYDLKRSNHZGYRKZ-UHFFFAOYSA-N
XLogP5.89
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-4-(2,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 72707053
N-[(4-methoxyphenyl)methyl]-5-phenoxy-4-phenyl-1,3-thiazol-2-amine
CID 72706434
2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
CID 3054245
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
CID 122184594
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
N-benzyl-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2441520
2-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]phenyl]acetic acid
CID 58791712
4-(anilinomethyl)benzonitrile
CID 11148468
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
4-(4-methoxyphenyl)-2-phenyl-1,3-thiazole-5-carbonitrile
CID 12733556
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile (CID 72706185) is 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile is COc1ccc(CNc2nc(-c3ccccc3)c(Cc3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile?
The InChIKey is YDLKRSNHZGYRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-29-22-13-11-20(12-14-22)17-27-25-28-24(21-5-3-2-4-6-21)23(30-25)15-18-7-9-19(16-26)10-8-18/h2-14H,15,17H2,1H3,(H,27,28).
What are the key properties of 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile?
4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile has a molecular weight of 411.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methoxyphenyl)methylamino]-4-phenyl-1,3-thiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 72706185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).