10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

C19H20ClN3S — CID 57349184

IUPAC10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESClCCc1cccc2c1Sc1ccccc1N=C2N1CCNCC1
InChIInChI=1S/C19H20ClN3S/c20-9-8-14-4-3-5-15-18(14)24-17-7-2-1-6-16(17)22-19(15)23-12-10-21-11-13-23/h1-7,21H,8-13H2
InChIKeyYSVBCFWNSRGGQI-UHFFFAOYSA-N
MW357.91 g/mol
LogP3.92
Rot. Bonds2

About 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 57349184) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID57349184
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC Name10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESClCCc1cccc2c1Sc1ccccc1N=C2N1CCNCC1
InChIInChI=1S/C19H20ClN3S/c20-9-8-14-4-3-5-15-18(14)24-17-7-2-1-6-16(17)22-19(15)23-12-10-21-11-13-23/h1-7,21H,8-13H2
InChIKeyYSVBCFWNSRGGQI-UHFFFAOYSA-N
XLogP3.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 57349184) is 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is ClCCc1cccc2c1Sc1ccccc1N=C2N1CCNCC1.
What is the InChIKey of 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is YSVBCFWNSRGGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c20-9-8-14-4-3-5-15-18(14)24-17-7-2-1-6-16(17)22-19(15)23-12-10-21-11-13-23/h1-7,21H,8-13H2.
What are the key properties of 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 357.91 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroethyl)-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 57349184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).