1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone

C29H29N3O6S — CID 25123472

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone
SMILESCOc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C29H29N3O6S/c1-36-25-16-21(17-26(37-2)29(25)38-3)24-18-30-23-6-4-5-22(28(23)31-24)20-9-7-19(8-10-20)15-27(33)32-11-13-39(34,35)14-12-32/h4-10,16-18H,11-15H2,1-3H3
InChIKeyGQGMGPZPVHWSRC-UHFFFAOYSA-N
MW547.63 g/mol
LogP3.79
Rot. Bonds7

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone (PubChem CID 25123472) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone
PubChem CID25123472
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone
SMILESCOc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C29H29N3O6S/c1-36-25-16-21(17-26(37-2)29(25)38-3)24-18-30-23-6-4-5-22(28(23)31-24)20-9-7-19(8-10-20)15-27(33)32-11-13-39(34,35)14-12-32/h4-10,16-18H,11-15H2,1-3H3
InChIKeyGQGMGPZPVHWSRC-UHFFFAOYSA-N
XLogP3.79
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-morpholin-4-yl-2-[4-[3-(4-morpholin-4-ylphenyl)quinoxalin-5-yl]phenyl]ethanone
CID 59392811
[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 59392795
4-[[7-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]phenyl]-1,3-benzoxazol-2-yl]methyl]-N,N-diethyl-2-methoxybenzamide
CID 59144310
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110743455
2-(3,4,5-trimethoxyphenyl)pyrido[3,2-f]quinoxaline
CID 129033436
[4-(dimethylamino)piperidin-1-yl]-[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]methanone
CID 59392725
2-(3,4-dimethoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741397
2-(4-methoxyphenyl)-1-[4-[3-(2-methoxyphenyl)benzoyl]piperazin-1-yl]ethanone
CID 134802866
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile
CID 118407226

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone (CID 25123472) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone is COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone?
The InChIKey is GQGMGPZPVHWSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-36-25-16-21(17-26(37-2)29(25)38-3)24-18-30-23-6-4-5-22(28(23)31-24)20-9-7-19(8-10-20)15-27(33)32-11-13-39(34,35)14-12-32/h4-10,16-18H,11-15H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone has a molecular weight of 547.63 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]phenyl]ethanone is sourced from PubChem (CID 25123472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).