3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

C19H25N3O4S — CID 3847585

IUPAC3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2CCCn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C19H25N3O4S/c1-24-15-11-14(12-16(25-2)18(15)26-3)19-22(17(23)5-10-27-19)8-4-7-21-9-6-20-13-21/h6,9,11-13,19H,4-5,7-8,10H2,1-3H3
InChIKeyKXKUHNMXIQCCDF-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.96
Rot. Bonds8

About 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one (PubChem CID 3847585) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
PubChem CID3847585
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2CCCn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C19H25N3O4S/c1-24-15-11-14(12-16(25-2)18(15)26-3)19-22(17(23)5-10-27-19)8-4-7-21-9-6-20-13-21/h6,9,11-13,19H,4-5,7-8,10H2,1-3H3
InChIKeyKXKUHNMXIQCCDF-UHFFFAOYSA-N
XLogP2.96
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one with MolForge

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Related Compounds

3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
3-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3775353
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
CID 3727519
3-[3-(diethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 23794155
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
CID 3717364
3-(2-bromoethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 19075728
3-(3-propoxypropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3852808
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4695920
3-(5-hydroxy-4,4-dimethylpentyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3724582
2-(3-ethoxy-4-methoxyphenyl)-3-(2-methoxyethyl)-1,3-thiazinan-4-one
CID 3600311

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one (CID 3847585) is 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one is COc1cc(C2SCCC(=O)N2CCCn2ccnc2)cc(OC)c1OC.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The InChIKey is KXKUHNMXIQCCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-24-15-11-14(12-16(25-2)18(15)26-3)19-22(17(23)5-10-27-19)8-4-7-21-9-6-20-13-21/h6,9,11-13,19H,4-5,7-8,10H2,1-3H3.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one has a molecular weight of 391.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3847585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).