1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile

C30H29N3S — CID 10671796

IUPAC1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C30H29N3S/c31-22-29(25-10-2-1-3-11-25)16-19-33(20-17-29)18-8-15-30(23-32)26-12-5-4-9-24(26)21-34-28-14-7-6-13-27(28)30/h1-7,9-14H,8,15-21H2
InChIKeyKCECPPFBLRMDPT-UHFFFAOYSA-N
MW463.65 g/mol
LogP6.44
Rot. Bonds5

About 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile

1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 10671796) has the molecular formula C30H29N3S and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID10671796
Molecular FormulaC30H29N3S
Molecular Weight463.65 g/mol
Exact Mass463.21
IUPAC Name1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C30H29N3S/c31-22-29(25-10-2-1-3-11-25)16-19-33(20-17-29)18-8-15-30(23-32)26-12-5-4-9-24(26)21-34-28-14-7-6-13-27(28)30/h1-7,9-14H,8,15-21H2
InChIKeyKCECPPFBLRMDPT-UHFFFAOYSA-N
XLogP6.44
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile (CID 10671796) is 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CCCC2(C#N)c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is KCECPPFBLRMDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3S/c31-22-29(25-10-2-1-3-11-25)16-19-33(20-17-29)18-8-15-30(23-32)26-12-5-4-9-24(26)21-34-28-14-7-6-13-27(28)30/h1-7,9-14H,8,15-21H2.
What are the key properties of 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 463.65 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 10671796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).