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

C18H19ClN2S — CID 827289

IUPAC1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESClc1cccc2c1Sc1ccccc1C[C@H]2N1CCNCC1
InChIInChI=1S/C18H19ClN2S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15/h1-7,16,20H,8-12H2/t16-/m1/s1
InChIKeyDCZIXOHFCAHNKD-MRXNPFEDSA-N
MW330.88 g/mol
LogP3.99
Rot. Bonds1

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

1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (PubChem CID 827289) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.

Molecular Properties

Compound Name1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
PubChem CID827289
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESClc1cccc2c1Sc1ccccc1C[C@H]2N1CCNCC1
InChIInChI=1S/C18H19ClN2S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15/h1-7,16,20H,8-12H2/t16-/m1/s1
InChIKeyDCZIXOHFCAHNKD-MRXNPFEDSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-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

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
1-(3-chloro-10-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine;methanesulfonic acid;hydrate
CID 23723160
1-[(1S)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 30634298
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 3038760
(Z)-but-2-enedioic acid;1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 20840082
bis(1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine);methanesulfonic acid;hydrate
CID 24842179
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
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
(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
CID 86310640
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,5-diazocane
CID 62316741
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one
CID 50851956
1-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepane
CID 15137215

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The IUPAC name of 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (CID 827289) is 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.
What is the SMILES notation for 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The canonical SMILES for 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is Clc1cccc2c1Sc1ccccc1C[C@H]2N1CCNCC1.
What is the InChIKey of 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The InChIKey is DCZIXOHFCAHNKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClN2S/c19-15-6-3-5-14-16(21-10-8-20-9-11-21)12-13-4-1-2-7-17(13)22-18(14)15/h1-7,16,20H,8-12H2/t16-/m1/s1.
What are the key properties of 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine has a molecular weight of 330.88 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is sourced from PubChem (CID 827289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).