4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

C30H34N4O2S — CID 46091158

IUPAC4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESCc1ccsc1C(=O)N1CCN(CC(OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C30H34N4O2S/c1-23-11-18-37-29(23)30(35)34-16-14-32(15-17-34)21-28(36-22-25-9-7-24(20-31)8-10-25)26-5-4-6-27(19-26)33-12-2-3-13-33/h4-11,18-19,28H,2-3,12-17,21-22H2,1H3
InChIKeyNQVUDWPIECZZOU-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.24
Rot. Bonds8

About 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (PubChem CID 46091158) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
PubChem CID46091158
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESCc1ccsc1C(=O)N1CCN(CC(OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C30H34N4O2S/c1-23-11-18-37-29(23)30(35)34-16-14-32(15-17-34)21-28(36-22-25-9-7-24(20-31)8-10-25)26-5-4-6-27(19-26)33-12-2-3-13-33/h4-11,18-19,28H,2-3,12-17,21-22H2,1H3
InChIKeyNQVUDWPIECZZOU-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92771941
4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 46091112
4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 42691486
4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 98379540
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (CID 46091158) is 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is Cc1ccsc1C(=O)N1CCN(CC(OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1.
What is the InChIKey of 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is NQVUDWPIECZZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-23-11-18-37-29(23)30(35)34-16-14-32(15-17-34)21-28(36-22-25-9-7-24(20-31)8-10-25)26-5-4-6-27(19-26)33-12-2-3-13-33/h4-11,18-19,28H,2-3,12-17,21-22H2,1H3.
What are the key properties of 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 514.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 46091158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).