(4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone

C20H19BrN4OS2 — CID 78427630

IUPAC(4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone
SMILESO=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H19BrN4OS2/c21-16-10-14-17-15(12-27-20(14)28-16)18(23-22-17)19(26)25-8-6-24(7-9-25)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,22,23)
InChIKeyJNXDRNNBHMCOBO-UHFFFAOYSA-N
MW475.44 g/mol
LogP4.46
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone

(4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone (PubChem CID 78427630) has the molecular formula C20H19BrN4OS2 and a molecular weight of 475.44 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone
PubChem CID78427630
Molecular FormulaC20H19BrN4OS2
Molecular Weight475.44 g/mol
Exact Mass474.02
IUPAC Name(4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone
SMILESO=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H19BrN4OS2/c21-16-10-14-17-15(12-27-20(14)28-16)18(23-22-17)19(26)25-8-6-24(7-9-25)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,22,23)
InChIKeyJNXDRNNBHMCOBO-UHFFFAOYSA-N
XLogP4.46
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone (CID 78427630) is (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone is O=C(c1[nH]nc2c1CSc1sc(Br)cc1-2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone?
The InChIKey is JNXDRNNBHMCOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS2/c21-16-10-14-17-15(12-27-20(14)28-16)18(23-22-17)19(26)25-8-6-24(7-9-25)11-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,22,23).
What are the key properties of (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone?
(4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone has a molecular weight of 475.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(11-bromo-8,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,11-tetraen-5-yl)methanone is sourced from PubChem (CID 78427630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).