2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one

C18H18N2O4S — CID 3814309

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2Cc2ccccn2)cc2c1OCO2
InChIInChI=1S/C18H18N2O4S/c1-22-14-8-12(9-15-17(14)24-11-23-15)18-20(16(21)5-7-25-18)10-13-4-2-3-6-19-13/h2-4,6,8-9,18H,5,7,10-11H2,1H3
InChIKeyUJAQATJXEUQGSZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.98
Rot. Bonds4

About 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one

2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one (PubChem CID 3814309) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one
PubChem CID3814309
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one
SMILESCOc1cc(C2SCCC(=O)N2Cc2ccccn2)cc2c1OCO2
InChIInChI=1S/C18H18N2O4S/c1-22-14-8-12(9-15-17(14)24-11-23-15)18-20(16(21)5-7-25-18)10-13-4-2-3-6-19-13/h2-4,6,8-9,18H,5,7,10-11H2,1H3
InChIKeyUJAQATJXEUQGSZ-UHFFFAOYSA-N
XLogP2.98
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3775353
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine
CID 115572033
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
2-(1-benzofuran-2-yl)-3-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3855421
(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 97063326
2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]acetaldehyde;N-methyl-N-propoxypropan-1-amine
CID 142120704
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 3271724
2-(3-ethoxy-4-methoxyphenyl)-3-(2-methoxyethyl)-1,3-thiazinan-4-one
CID 3600311
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
CID 3727519
3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
3-[(3,5-dimethoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazinan-4-one
CID 3585616

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one (CID 3814309) is 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one is COc1cc(C2SCCC(=O)N2Cc2ccccn2)cc2c1OCO2.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one?
The InChIKey is UJAQATJXEUQGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-22-14-8-12(9-15-17(14)24-11-23-15)18-20(16(21)5-7-25-18)10-13-4-2-3-6-19-13/h2-4,6,8-9,18H,5,7,10-11H2,1H3.
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one?
2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one has a molecular weight of 358.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3814309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).