11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

C29H30N2S — CID 10599162

IUPAC11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESN#CC1(CCCN2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H30N2S/c30-22-29(17-8-18-31-19-15-24(16-20-31)23-9-2-1-3-10-23)26-12-5-4-11-25(26)21-32-28-14-7-6-13-27(28)29/h1-7,9-14,24H,8,15-21H2
InChIKeyFNFIXSYORXCNOM-UHFFFAOYSA-N
MW438.64 g/mol
LogP6.76
Rot. Bonds5

About 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (PubChem CID 10599162) has the molecular formula C29H30N2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.

Molecular Properties

Compound Name11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
PubChem CID10599162
Molecular FormulaC29H30N2S
Molecular Weight438.64 g/mol
Exact Mass438.21
IUPAC Name11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
SMILESN#CC1(CCCN2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C29H30N2S/c30-22-29(17-8-18-31-19-15-24(16-20-31)23-9-2-1-3-10-23)26-12-5-4-11-25(26)21-32-28-14-7-6-13-27(28)29/h1-7,9-14,24H,8,15-21H2
InChIKeyFNFIXSYORXCNOM-UHFFFAOYSA-N
XLogP6.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The IUPAC name of 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile (CID 10599162) is 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile.
What is the SMILES notation for 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The canonical SMILES for 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is N#CC1(CCCN2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc21.
What is the InChIKey of 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
The InChIKey is FNFIXSYORXCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2S/c30-22-29(17-8-18-31-19-15-24(16-20-31)23-9-2-1-3-10-23)26-12-5-4-11-25(26)21-32-28-14-7-6-13-27(28)29/h1-7,9-14,24H,8,15-21H2.
What are the key properties of 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile?
11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile has a molecular weight of 438.64 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-phenylpiperidin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile is sourced from PubChem (CID 10599162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).