1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone

C20H24N4O3S — CID 14868695

IUPAC1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2c3ccccc3N(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H24N4O3S/c1-21-11-13-23(14-12-21)15-20(25)24-17-8-4-3-7-16(17)22(2)28(26,27)19-10-6-5-9-18(19)24/h3-10H,11-15H2,1-2H3
InChIKeyQNRCLKRZXDZWOI-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.74
Rot. Bonds2

About 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 14868695) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID14868695
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2c3ccccc3N(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H24N4O3S/c1-21-11-13-23(14-12-21)15-20(25)24-17-8-4-3-7-16(17)22(2)28(26,27)19-10-6-5-9-18(19)24/h3-10H,11-15H2,1-2H3
InChIKeyQNRCLKRZXDZWOI-UHFFFAOYSA-N
XLogP1.74
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 14868695) is 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2c3ccccc3N(C)S(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QNRCLKRZXDZWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-21-11-13-23(14-12-21)15-20(25)24-17-8-4-3-7-16(17)22(2)28(26,27)19-10-6-5-9-18(19)24/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 400.50 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 14868695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).