12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine

C18H19N3S — CID 143388491

IUPAC12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine
SMILESc1ccc2c(c1)C/N=C(/N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C18H19N3S/c1-3-7-16-14(5-1)13-20-18(21-11-9-19-10-12-21)15-6-2-4-8-17(15)22-16/h1-8,19H,9-13H2/b20-18+
InChIKeyNXJJVSIOWYAXJP-CZIZESTLSA-N
MW309.44 g/mol
LogP3.00
Rot. Bonds

About 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine

12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine (PubChem CID 143388491) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine.

Molecular Properties

Compound Name12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine
PubChem CID143388491
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine
SMILESc1ccc2c(c1)C/N=C(/N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C18H19N3S/c1-3-7-16-14(5-1)13-20-18(21-11-9-19-10-12-21)15-6-2-4-8-17(15)22-16/h1-8,19H,9-13H2/b20-18+
InChIKeyNXJJVSIOWYAXJP-CZIZESTLSA-N
XLogP3.00
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine?
The IUPAC name of 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine (CID 143388491) is 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine.
What is the SMILES notation for 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine?
The canonical SMILES for 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine is c1ccc2c(c1)C/N=C(/N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine?
The InChIKey is NXJJVSIOWYAXJP-CZIZESTLSA-N. The full InChI is InChI=1S/C18H19N3S/c1-3-7-16-14(5-1)13-20-18(21-11-9-19-10-12-21)15-6-2-4-8-17(15)22-16/h1-8,19H,9-13H2/b20-18+.
What are the key properties of 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine?
12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine has a molecular weight of 309.44 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-piperazin-1-yl-10H-benzo[b][1,5]benzothiazocine is sourced from PubChem (CID 143388491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).