5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide

C18H27N3O6S — CID 126468458

IUPAC5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc(C2CC(C(=O)NCC3CCCO3)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C18H27N3O6S/c1-21-15(18(22)19-11-13-5-4-8-27-13)10-14(20-28(21,23)24)12-6-7-16(25-2)17(9-12)26-3/h6-7,9,13-15,20H,4-5,8,10-11H2,1-3H3,(H,19,22)
InChIKeyNMRVSAXFHASLMC-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.58
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide

5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 126468458) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID126468458
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc(C2CC(C(=O)NCC3CCCO3)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C18H27N3O6S/c1-21-15(18(22)19-11-13-5-4-8-27-13)10-14(20-28(21,23)24)12-6-7-16(25-2)17(9-12)26-3/h6-7,9,13-15,20H,4-5,8,10-11H2,1-3H3,(H,19,22)
InChIKeyNMRVSAXFHASLMC-UHFFFAOYSA-N
XLogP0.58
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 108789736
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7301168
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
dimethyl 4-(3,4-dimethoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2936500
1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 16909562
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 99951069
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide (CID 126468458) is 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide is COc1ccc(C2CC(C(=O)NCC3CCCO3)N(C)S(=O)(=O)N2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is NMRVSAXFHASLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-21-15(18(22)19-11-13-5-4-8-27-13)10-14(20-28(21,23)24)12-6-7-16(25-2)17(9-12)26-3/h6-7,9,13-15,20H,4-5,8,10-11H2,1-3H3,(H,19,22).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 126468458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).