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

C27H21N3OS — CID 142094123

IUPAC4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile
SMILESCc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncs3)ccc2C#N)c1C
InChIInChI=1S/C27H21N3OS/c1-18-4-3-5-24(19(18)2)25-12-22(10-11-23(25)14-29)27(26-15-30-17-32-26)31-16-21-8-6-20(13-28)7-9-21/h3-12,15,17,27H,16H2,1-2H3
InChIKeyPIAFSRUWXRBDAN-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.48
Rot. Bonds6

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

4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile (PubChem CID 142094123) has the molecular formula C27H21N3OS and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile
PubChem CID142094123
Molecular FormulaC27H21N3OS
Molecular Weight435.55 g/mol
Exact Mass435.14
IUPAC Name4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile
SMILESCc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncs3)ccc2C#N)c1C
InChIInChI=1S/C27H21N3OS/c1-18-4-3-5-24(19(18)2)25-12-22(10-11-23(25)14-29)27(26-15-30-17-32-26)31-16-21-8-6-20(13-28)7-9-21/h3-12,15,17,27H,16H2,1-2H3
InChIKeyPIAFSRUWXRBDAN-UHFFFAOYSA-N
XLogP6.48
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11212886
CID 11212886
CID 10203097
CID 10203097
CID 21843577
CID 21843577
CID 117640561
CID 117640561
CID 140383246
CID 140383246
CID 140383272
CID 140383272
CID 142093918
CID 142093918
CID 142093978
CID 142093978
CID 142094075
CID 142094075
CID 142094080
CID 142094080
CID 142094090
CID 142094090
CID 142094095
CID 142094095

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile (CID 142094123) is 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile is Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncs3)ccc2C#N)c1C.
What is the InChIKey of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile?
The InChIKey is PIAFSRUWXRBDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3OS/c1-18-4-3-5-24(19(18)2)25-12-22(10-11-23(25)14-29)27(26-15-30-17-32-26)31-16-21-8-6-20(13-28)7-9-21/h3-12,15,17,27H,16H2,1-2H3.
What are the key properties of 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile?
4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile has a molecular weight of 435.55 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-2-(2,3-dimethylphenyl)benzonitrile is sourced from PubChem (CID 142094123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).