6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine

C22H27N3O2S — CID 10787005

IUPAC6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESCOCC(COC)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C22H27N3O2S/c1-26-15-17(16-27-2)24-11-13-25(14-12-24)22-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23-22/h3-10,17H,11-16H2,1-2H3
InChIKeyRRNTXALDXPBMJR-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.51
Rot. Bonds5

About 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine

6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (PubChem CID 10787005) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
PubChem CID10787005
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESCOCC(COC)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C22H27N3O2S/c1-26-15-17(16-27-2)24-11-13-25(14-12-24)22-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23-22/h3-10,17H,11-16H2,1-2H3
InChIKeyRRNTXALDXPBMJR-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (CID 10787005) is 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is COCC(COC)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The InChIKey is RRNTXALDXPBMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-26-15-17(16-27-2)24-11-13-25(14-12-24)22-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23-22/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine has a molecular weight of 397.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 10787005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).