6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine

C21H23N3S — CID 68537476

IUPAC6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESC/C=C(/C)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H23N3S/c1-3-16(2)23-12-14-24(15-13-23)21-17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)22-21/h3-11H,12-15H2,1-2H3/b16-3-
InChIKeySGGYFABVXORTJE-XFQLMFQHSA-N
MW349.50 g/mol
LogP4.77
Rot. Bonds1

About 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine

6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine (PubChem CID 68537476) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
PubChem CID68537476
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESC/C=C(/C)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H23N3S/c1-3-16(2)23-12-14-24(15-13-23)21-17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)22-21/h3-11H,12-15H2,1-2H3/b16-3-
InChIKeySGGYFABVXORTJE-XFQLMFQHSA-N
XLogP4.77
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine (CID 68537476) is 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine is C/C=C(/C)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The InChIKey is SGGYFABVXORTJE-XFQLMFQHSA-N. The full InChI is InChI=1S/C21H23N3S/c1-3-16(2)23-12-14-24(15-13-23)21-17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)22-21/h3-11H,12-15H2,1-2H3/b16-3-.
What are the key properties of 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine?
6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine has a molecular weight of 349.50 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 68537476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).