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

C23H29N3O2S — CID 11795909

IUPAC6-[4-(3,4-dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESCOCC(CCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42)OC
InChIInChI=1S/C23H29N3O2S/c1-27-17-18(28-2)11-12-25-13-15-26(16-14-25)23-19-7-3-5-9-21(19)29-22-10-6-4-8-20(22)24-23/h3-10,18H,11-17H2,1-2H3
InChIKeyBJVUMFJTYVBRMZ-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.10
Rot. Bonds7

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

6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (PubChem CID 11795909) has the molecular formula C23H29N3O2S and a molecular weight of 411.60 g/mol. Its IUPAC name is 6-[4-(3,4-dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
PubChem CID11795909
Molecular FormulaC23H29N3O2S
Molecular Weight411.60 g/mol
Exact Mass411.20
IUPAC Name6-[4-(3,4-dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESCOCC(CCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42)OC
InChIInChI=1S/C23H29N3O2S/c1-27-17-18(28-2)11-12-25-13-15-26(16-14-25)23-19-7-3-5-9-21(19)29-22-10-6-4-8-20(22)24-23/h3-10,18H,11-17H2,1-2H3
InChIKeyBJVUMFJTYVBRMZ-UHFFFAOYSA-N
XLogP3.10
TPSA62.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity538

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Quetiapine Sulfone
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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (CID 11795909) is 6-[4-(3,4-dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is COCC(CCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42)OC.
What is the InChIKey of 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The InChIKey is BJVUMFJTYVBRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-27-17-18(28-2)11-12-25-13-15-26(16-14-25)23-19-7-3-5-9-21(19)29-22-10-6-4-8-20(22)24-23/h3-10,18H,11-17H2,1-2H3.
What are the key properties of 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine has a molecular weight of 411.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 11795909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).