3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

C19H20ClN3S — CID 10269744

IUPAC3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H20ClN3S/c1-2-22-9-11-23(12-10-22)19-15-5-3-4-6-17(15)24-18-8-7-14(20)13-16(18)21-19/h3-8,13H,2,9-12H2,1H3
InChIKeyYGQLPXMDPOHMII-UHFFFAOYSA-N
MW357.91 g/mol
LogP4.52
Rot. Bonds1

About 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (PubChem CID 10269744) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
PubChem CID10269744
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCCN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H20ClN3S/c1-2-22-9-11-23(12-10-22)19-15-5-3-4-6-17(15)24-18-8-7-14(20)13-16(18)21-19/h3-8,13H,2,9-12H2,1H3
InChIKeyYGQLPXMDPOHMII-UHFFFAOYSA-N
XLogP4.52
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine (CID 10269744) is 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is CCN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is YGQLPXMDPOHMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-2-22-9-11-23(12-10-22)19-15-5-3-4-6-17(15)24-18-8-7-14(20)13-16(18)21-19/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine?
3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 357.91 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-ethylpiperazin-1-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 10269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).