1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone

C22H30N6O2S2 — CID 4996642

IUPAC1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
SMILESCN1CCN(C(=O)CSc2nc3ccccc3nc2SCC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C22H30N6O2S2/c1-25-7-11-27(12-8-25)19(29)15-31-21-22(24-18-6-4-3-5-17(18)23-21)32-16-20(30)28-13-9-26(2)10-14-28/h3-6H,7-16H2,1-2H3
InChIKeyBBBMQXJLTZOLNS-UHFFFAOYSA-N
MW474.66 g/mol
LogP1.36
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone

1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone (PubChem CID 4996642) has the molecular formula C22H30N6O2S2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
PubChem CID4996642
Molecular FormulaC22H30N6O2S2
Molecular Weight474.66 g/mol
Exact Mass474.19
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
SMILESCN1CCN(C(=O)CSc2nc3ccccc3nc2SCC(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C22H30N6O2S2/c1-25-7-11-27(12-8-25)19(29)15-31-21-22(24-18-6-4-3-5-17(18)23-21)32-16-20(30)28-13-9-26(2)10-14-28/h3-6H,7-16H2,1-2H3
InChIKeyBBBMQXJLTZOLNS-UHFFFAOYSA-N
XLogP1.36
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.66
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone (CID 4996642) is 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone is CN1CCN(C(=O)CSc2nc3ccccc3nc2SCC(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?
The InChIKey is BBBMQXJLTZOLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S2/c1-25-7-11-27(12-8-25)19(29)15-31-21-22(24-18-6-4-3-5-17(18)23-21)32-16-20(30)28-13-9-26(2)10-14-28/h3-6H,7-16H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone?
1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone has a molecular weight of 474.66 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone is sourced from PubChem (CID 4996642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).