1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride

C19H22ClNS — CID 23723190

IUPAC1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C19H21NS.ClH/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19;/h2-5,8-11,17H,1,6-7,12-14H2;1H
InChIKeyCSJJCZPKCSBEKF-UHFFFAOYSA-N
MW331.91 g/mol
LogP5.34
Rot. Bonds1

About 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride

1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride (PubChem CID 23723190) has the molecular formula C19H22ClNS and a molecular weight of 331.91 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride
PubChem CID23723190
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C19H21NS.ClH/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19;/h2-5,8-11,17H,1,6-7,12-14H2;1H
InChIKeyCSJJCZPKCSBEKF-UHFFFAOYSA-N
XLogP5.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

Methiothepin
CID 4106
Pimethixene
CID 4822
Octoclothepine
CID 1238
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrile
CID 34580
Clorotepine, (R)-
CID 6603950
Spipethiane
CID 10380647
Clorotepine, (S)-
CID 12765746
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
1-benzyl-4-(3,4-dihydro-2H-thiochromen-2-yl)piperidine
CID 45487204
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781676

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride (CID 23723190) is 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride is Cl.c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1S2.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride?
The InChIKey is CSJJCZPKCSBEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS.ClH/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19;/h2-5,8-11,17H,1,6-7,12-14H2;1H.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride?
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride has a molecular weight of 331.91 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine;hydrochloride is sourced from PubChem (CID 23723190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).