2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

C19H24N2O4S — CID 118738474

IUPAC2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCC(C)(C)CN1CC(COc2ccccc2)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)14-21-12-16(13-24-15-7-5-4-6-8-15)25-17-9-10-20-11-18(17)26(21,22)23/h4-11,16H,12-14H2,1-3H3
InChIKeyFANOFSRPUSDDCD-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.96
Rot. Bonds4

About 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738474) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738474
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCC(C)(C)CN1CC(COc2ccccc2)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C19H24N2O4S/c1-19(2,3)14-21-12-16(13-24-15-7-5-4-6-8-15)25-17-9-10-20-11-18(17)26(21,22)23/h4-11,16H,12-14H2,1-3H3
InChIKeyFANOFSRPUSDDCD-UHFFFAOYSA-N
XLogP2.96
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738474) is 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is CC(C)(C)CN1CC(COc2ccccc2)Oc2ccncc2S1(=O)=O.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is FANOFSRPUSDDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-19(2,3)14-21-12-16(13-24-15-7-5-4-6-8-15)25-17-9-10-20-11-18(17)26(21,22)23/h4-11,16H,12-14H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 376.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4-(phenoxymethyl)-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).