1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride

C21H27ClN2S — CID 23723175

IUPAC1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride
SMILESCl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIInChI=1S/C21H26N2S.ClH/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21;/h1-5,7-9,11,20H,6,10,12-17H2;1H
InChIKeyUQCIGWHFYGTONM-UHFFFAOYSA-N
MW374.98 g/mol
LogP4.85
Rot. Bonds3

About 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride

1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride (PubChem CID 23723175) has the molecular formula C21H27ClN2S and a molecular weight of 374.98 g/mol. Its IUPAC name is 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride
PubChem CID23723175
Molecular FormulaC21H27ClN2S
Molecular Weight374.98 g/mol
Exact Mass374.16
IUPAC Name1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride
SMILESCl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIInChI=1S/C21H26N2S.ClH/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21;/h1-5,7-9,11,20H,6,10,12-17H2;1H
InChIKeyUQCIGWHFYGTONM-UHFFFAOYSA-N
XLogP4.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.98
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methiothepin
CID 4106
Octoclothepine
CID 1238
Methiothepin Mesylate
CID 3039995
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-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride?
The IUPAC name of 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride (CID 23723175) is 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride?
The canonical SMILES for 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride is Cl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride?
The InChIKey is UQCIGWHFYGTONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S.ClH/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21;/h1-5,7-9,11,20H,6,10,12-17H2;1H.
What are the key properties of 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride?
1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride has a molecular weight of 374.98 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride is sourced from PubChem (CID 23723175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).