6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine

C22H25N3OS — CID 10619728

IUPAC6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESc1ccc2c(c1)N=C(N1CCN(CC3CCCO3)CC1)c1ccccc1S2
InChIInChI=1S/C22H25N3OS/c1-3-9-20-18(7-1)22(23-19-8-2-4-10-21(19)27-20)25-13-11-24(12-14-25)16-17-6-5-15-26-17/h1-4,7-10,17H,5-6,11-16H2
InChIKeyBWMIMNUXQCHAAF-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.03
Rot. Bonds2

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

6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (PubChem CID 10619728) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
PubChem CID10619728
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESc1ccc2c(c1)N=C(N1CCN(CC3CCCO3)CC1)c1ccccc1S2
InChIInChI=1S/C22H25N3OS/c1-3-9-20-18(7-1)22(23-19-8-2-4-10-21(19)27-20)25-13-11-24(12-14-25)16-17-6-5-15-26-17/h1-4,7-10,17H,5-6,11-16H2
InChIKeyBWMIMNUXQCHAAF-UHFFFAOYSA-N
XLogP4.03
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Quetiapine
CID 5002
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
CID 10807021
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
CID 16105
2-{2-[4-(7-Fluoro-dibenzo[b,f][1,4]thiazepin-11-yl)-piperazin-1-yl]-ethoxy}-ethanol
CID 10811052
6-[4-(2,3-Dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10596975
Quetiapine Sulfone
CID 10788000
3-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-2-methoxypropan-1-ol
CID 10810004
6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 11795909
Quetiapine N-oxide
CID 29986777
2-[2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethanol
CID 10764960
2-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol
CID 11794379
DES(2-hydroxyethoxy)quetiapine
CID 24740450

Frequently Asked Questions

What is the IUPAC name of 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (CID 10619728) is 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is c1ccc2c(c1)N=C(N1CCN(CC3CCCO3)CC1)c1ccccc1S2.
What is the InChIKey of 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The InChIKey is BWMIMNUXQCHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-3-9-20-18(7-1)22(23-19-8-2-4-10-21(19)27-20)25-13-11-24(12-14-25)16-17-6-5-15-26-17/h1-4,7-10,17H,5-6,11-16H2.
What are the key properties of 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine has a molecular weight of 379.53 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 10619728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).