1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine

C26H27NS — CID 11834880

IUPAC1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
SMILESCc1ccc2c(c1)SCc1ccccc1C2(c1ccccc1)N1CCCCC1
InChIInChI=1S/C26H27NS/c1-20-14-15-24-25(18-20)28-19-21-10-6-7-13-23(21)26(24,22-11-4-2-5-12-22)27-16-8-3-9-17-27/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3
InChIKeyVNUSJYFIDQNRBS-UHFFFAOYSA-N
MW385.58 g/mol
LogP6.38
Rot. Bonds2

About 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine

1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine (PubChem CID 11834880) has the molecular formula C26H27NS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine.

Molecular Properties

Compound Name1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
PubChem CID11834880
Molecular FormulaC26H27NS
Molecular Weight385.58 g/mol
Exact Mass385.19
IUPAC Name1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine
SMILESCc1ccc2c(c1)SCc1ccccc1C2(c1ccccc1)N1CCCCC1
InChIInChI=1S/C26H27NS/c1-20-14-15-24-25(18-20)28-19-21-10-6-7-13-23(21)26(24,22-11-4-2-5-12-22)27-16-8-3-9-17-27/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3
InChIKeyVNUSJYFIDQNRBS-UHFFFAOYSA-N
XLogP6.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
The IUPAC name of 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine (CID 11834880) is 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine.
What is the SMILES notation for 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
The canonical SMILES for 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine is Cc1ccc2c(c1)SCc1ccccc1C2(c1ccccc1)N1CCCCC1.
What is the InChIKey of 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
The InChIKey is VNUSJYFIDQNRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NS/c1-20-14-15-24-25(18-20)28-19-21-10-6-7-13-23(21)26(24,22-11-4-2-5-12-22)27-16-8-3-9-17-27/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3.
What are the key properties of 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine?
1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine has a molecular weight of 385.58 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-11-phenyl-6H-benzo[c][1]benzothiepin-11-yl)piperidine is sourced from PubChem (CID 11834880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).