(3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C20H24N2O3S2 — CID 53301290

IUPAC(3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCN1[C@@H](Cc2ccccc2)COc2cc(N3CCSCC3)ccc2S1(=O)=O
InChIInChI=1S/C20H24N2O3S2/c1-21-18(13-16-5-3-2-4-6-16)15-25-19-14-17(22-9-11-26-12-10-22)7-8-20(19)27(21,23)24/h2-8,14,18H,9-13,15H2,1H3/t18-/m0/s1
InChIKeyHMQJHKJXLBAEOB-SFHVURJKSA-N
MW404.56 g/mol
LogP2.86
Rot. Bonds3

About (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 53301290) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID53301290
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCN1[C@@H](Cc2ccccc2)COc2cc(N3CCSCC3)ccc2S1(=O)=O
InChIInChI=1S/C20H24N2O3S2/c1-21-18(13-16-5-3-2-4-6-16)15-25-19-14-17(22-9-11-26-12-10-22)7-8-20(19)27(21,23)24/h2-8,14,18H,9-13,15H2,1H3/t18-/m0/s1
InChIKeyHMQJHKJXLBAEOB-SFHVURJKSA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 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 (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 53301290) is (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CN1[C@@H](Cc2ccccc2)COc2cc(N3CCSCC3)ccc2S1(=O)=O.
What is the InChIKey of (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is HMQJHKJXLBAEOB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-21-18(13-16-5-3-2-4-6-16)15-25-19-14-17(22-9-11-26-12-10-22)7-8-20(19)27(21,23)24/h2-8,14,18H,9-13,15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 404.56 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2-methyl-7-thiomorpholin-4-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 53301290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).