[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone

C32H35N5O3S — CID 46885233

IUPAC[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C32H35N5O3S/c1-23-20-26(10-11-27(23)32(38)37-14-12-35(2)13-15-37)30-21-33-29-5-3-4-28(31(29)34-30)25-8-6-24(7-9-25)22-36-16-18-41(39,40)19-17-36/h3-11,20-21H,12-19,22H2,1-2H3
InChIKeyBUYQNLCSZXGAEE-UHFFFAOYSA-N
MW569.73 g/mol
LogP3.89
Rot. Bonds5

About [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46885233) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID46885233
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC Name[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C32H35N5O3S/c1-23-20-26(10-11-27(23)32(38)37-14-12-35(2)13-15-37)30-21-33-29-5-3-4-28(31(29)34-30)25-8-6-24(7-9-25)22-36-16-18-41(39,40)19-17-36/h3-11,20-21H,12-19,22H2,1-2H3
InChIKeyBUYQNLCSZXGAEE-UHFFFAOYSA-N
XLogP3.89
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 46885233) is [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BUYQNLCSZXGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-23-20-26(10-11-27(23)32(38)37-14-12-35(2)13-15-37)30-21-33-29-5-3-4-28(31(29)34-30)25-8-6-24(7-9-25)22-36-16-18-41(39,40)19-17-36/h3-11,20-21H,12-19,22H2,1-2H3.
What are the key properties of [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 569.73 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).