1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

C32H28Cl2N2S2 — CID 3055980

IUPAC1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESClc1ccc2c(c1)CC(N1CCN(C3Cc4cc(Cl)ccc4Sc4ccccc43)CC1)c1ccccc1S2
InChIInChI=1S/C32H28Cl2N2S2/c33-23-9-11-29-21(17-23)19-27(25-5-1-3-7-31(25)37-29)35-13-15-36(16-14-35)28-20-22-18-24(34)10-12-30(22)38-32-8-4-2-6-26(28)32/h1-12,17-18,27-28H,13-16,19-20H2
InChIKeyYKKUMIYOPLAFOV-UHFFFAOYSA-N
MW575.63 g/mol
LogP8.81
Rot. Bonds2

About 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (PubChem CID 3055980) has the molecular formula C32H28Cl2N2S2 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.

Molecular Properties

Compound Name1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
PubChem CID3055980
Molecular FormulaC32H28Cl2N2S2
Molecular Weight575.63 g/mol
Exact Mass574.11
IUPAC Name1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESClc1ccc2c(c1)CC(N1CCN(C3Cc4cc(Cl)ccc4Sc4ccccc43)CC1)c1ccccc1S2
InChIInChI=1S/C32H28Cl2N2S2/c33-23-9-11-29-21(17-23)19-27(25-5-1-3-7-31(25)37-29)35-13-15-36(16-14-35)28-20-22-18-24(34)10-12-30(22)38-32-8-4-2-6-26(28)32/h1-12,17-18,27-28H,13-16,19-20H2
InChIKeyYKKUMIYOPLAFOV-UHFFFAOYSA-N
XLogP8.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine with MolForge

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

Launch Full Analysis

Related Compounds

Octoclothepine
CID 1238
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(S)-10-((S)-3'-methylethylaminopyrrolidino)-
CID 42481
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(R)-10-((S)-3'-methylethylaminopyrrolidino)-
CID 3033147
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(R)-10-((R)-3'-methylethylaminopyrrolidino)-
CID 3033148
Dibenzo(b,f)thiepin, 10,11-dihydro-8-chloro-(S)-10-((R)-3'-methylethylaminopyrrolidino)-
CID 3033149
1-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
Dehydrochlothepin
CID 211145
CID 9549646
CID 9549646
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 215028
(4-Chlorophenyl) 4-benzhydrylpiperazine-1-carbodithioate
CID 60165947

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The IUPAC name of 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (CID 3055980) is 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.
What is the SMILES notation for 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The canonical SMILES for 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is Clc1ccc2c(c1)CC(N1CCN(C3Cc4cc(Cl)ccc4Sc4ccccc43)CC1)c1ccccc1S2.
What is the InChIKey of 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The InChIKey is YKKUMIYOPLAFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N2S2/c33-23-9-11-29-21(17-23)19-27(25-5-1-3-7-31(25)37-29)35-13-15-36(16-14-35)28-20-22-18-24(34)10-12-30(22)38-32-8-4-2-6-26(28)32/h1-12,17-18,27-28H,13-16,19-20H2.
What are the key properties of 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine has a molecular weight of 575.63 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is sourced from PubChem (CID 3055980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).