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

C32H28Cl2N2S2 — CID 9499645

IUPAC1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
SMILESClc1ccc2c(c1)C[C@@H](N1CCN([C@H]3Cc4cc(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/t27-,28+
InChIKeyYKKUMIYOPLAFOV-HNRBIFIRSA-N
MW575.63 g/mol
LogP8.81
Rot. Bonds2

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

1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine (PubChem CID 9499645) has the molecular formula C32H28Cl2N2S2 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine.

Molecular Properties

Compound Name1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
PubChem CID9499645
Molecular FormulaC32H28Cl2N2S2
Molecular Weight575.63 g/mol
Exact Mass574.11
IUPAC Name1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
SMILESClc1ccc2c(c1)C[C@@H](N1CCN([C@H]3Cc4cc(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/t27-,28+
InChIKeyYKKUMIYOPLAFOV-HNRBIFIRSA-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'}

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Related Compounds

1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
CID 14772338
2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]iminomethyl]phenol
CID 135770318
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
CID 1032666
2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
CID 1032864
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
CID 24840196
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride
CID 3078611

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine?
The IUPAC name of 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine (CID 9499645) is 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine.
What is the SMILES notation for 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine?
The canonical SMILES for 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine is Clc1ccc2c(c1)C[C@@H](N1CCN([C@H]3Cc4cc(Cl)ccc4Sc4ccccc43)CC1)c1ccccc1S2.
What is the InChIKey of 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine?
The InChIKey is YKKUMIYOPLAFOV-HNRBIFIRSA-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/t27-,28+.
What are the key properties of 1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine?
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-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-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine is sourced from PubChem (CID 9499645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).