4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile

C16H16N2O2S — CID 82436117

IUPAC4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(Cc2nc(C3CC3)c(C#N)s2)cc1OC
InChIInChI=1S/C16H16N2O2S/c1-19-12-6-3-10(7-13(12)20-2)8-15-18-16(11-4-5-11)14(9-17)21-15/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyXJJZGMJEAHQEMX-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.50
Rot. Bonds5

About 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile

4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82436117) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile
PubChem CID82436117
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(Cc2nc(C3CC3)c(C#N)s2)cc1OC
InChIInChI=1S/C16H16N2O2S/c1-19-12-6-3-10(7-13(12)20-2)8-15-18-16(11-4-5-11)14(9-17)21-15/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyXJJZGMJEAHQEMX-UHFFFAOYSA-N
XLogP3.50
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile
CID 82436135
4-cyclopropyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile
CID 82436102
[4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]methanol
CID 82436116
4-cyclopropyl-2-(2,5-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82437470
4-cyclopropyl-2-[(2-ethoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82436650
4-cyclopropyl-2-[2-(3-ethylphenoxy)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437143
2-[4-cyclopropyl-2-[(2-methoxyphenyl)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82436107
4-cyclopropyl-2-[2-(2-fluorophenoxy)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437164
1-[4-cyclopropyl-2-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366991
[4-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 82436143
1-[4-cyclopropyl-2-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82437361
2-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 31264291

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile (CID 82436117) is 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile is COc1ccc(Cc2nc(C3CC3)c(C#N)s2)cc1OC.
What is the InChIKey of 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is XJJZGMJEAHQEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-12-6-3-10(7-13(12)20-2)8-15-18-16(11-4-5-11)14(9-17)21-15/h3,6-7,11H,4-5,8H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile?
4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82436117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).