Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-

C18H19N3S — CID 16105

IUPAC6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChIInChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKeySFMINLHQDVFHIR-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.00
Rot. Bonds1

About Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-

Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)- (PubChem CID 16105) has the molecular formula C18H19N3S and a molecular weight of 309.40 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound NameDibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
PubChem CID16105
Molecular FormulaC18H19N3S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
SMILESCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChIInChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKeySFMINLHQDVFHIR-UHFFFAOYSA-N
XLogP3.00
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity417

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Quetiapine
CID 5002
Clotiapine
CID 16351
Norquetiapine
CID 11369918
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
CID 10807021
Metiapine
CID 22047
4-(2-Chlorodibenzo(bf)(1,4)thiazepin-11-yl)piperazine
CID 6453497
Isoclothiapine
CID 9928073
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
6-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10619728
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
3-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-2-methoxypropan-1-ol
CID 10810004

Frequently Asked Questions

What is the IUPAC name of Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-?
The IUPAC name of Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)- (CID 16105) is 6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-?
The canonical SMILES for Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)- is CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.
What is the InChIKey of Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-?
The InChIKey is SFMINLHQDVFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3.
What are the key properties of Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-?
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)- has a molecular weight of 309.40 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)- is sourced from PubChem (CID 16105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).