4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole

C24H28N2OS — CID 2557724

IUPAC4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cc(C)n(CCC4=CCCCC4)c3C)cs2)cc1
InChIInChI=1S/C24H28N2OS/c1-17-15-22(18(2)26(17)14-13-19-7-5-4-6-8-19)23-16-28-24(25-23)20-9-11-21(27-3)12-10-20/h7,9-12,15-16H,4-6,8,13-14H2,1-3H3
InChIKeyPVNMAWWHIYAMPV-UHFFFAOYSA-N
MW392.57 g/mol
LogP6.79
Rot. Bonds6

About 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole

4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 2557724) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
PubChem CID2557724
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cc(C)n(CCC4=CCCCC4)c3C)cs2)cc1
InChIInChI=1S/C24H28N2OS/c1-17-15-22(18(2)26(17)14-13-19-7-5-4-6-8-19)23-16-28-24(25-23)20-9-11-21(27-3)12-10-20/h7,9-12,15-16H,4-6,8,13-14H2,1-3H3
InChIKeyPVNMAWWHIYAMPV-UHFFFAOYSA-N
XLogP6.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole (CID 2557724) is 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(-c3cc(C)n(CCC4=CCCCC4)c3C)cs2)cc1.
What is the InChIKey of 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is PVNMAWWHIYAMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-17-15-22(18(2)26(17)14-13-19-7-5-4-6-8-19)23-16-28-24(25-23)20-9-11-21(27-3)12-10-20/h7,9-12,15-16H,4-6,8,13-14H2,1-3H3.
What are the key properties of 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 392.57 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 2557724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).