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

C19H21ClN2S — CID 12765746

IUPAC1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
SMILESCN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/t17-/m0/s1
InChIKeyXRYLGRGAWQSVQW-KRWDZBQOSA-N
MW344.91 g/mol
LogP4.34
Rot. Bonds1

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

1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (PubChem CID 12765746) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
PubChem CID12765746
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
SMILESCN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/t17-/m0/s1
InChIKeyXRYLGRGAWQSVQW-KRWDZBQOSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The IUPAC name of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (CID 12765746) is 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The InChIKey is XRYLGRGAWQSVQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine has a molecular weight of 344.91 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is sourced from PubChem (CID 12765746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).