(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C23H32N2O5S — CID 54622732

IUPAC(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCOc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-16-13-25(17(2)15-26)31(27,28)23-11-8-19(18-6-9-20(29-5)10-7-18)12-21(23)30-22(16)14-24(3)4/h6-12,16-17,22,26H,13-15H2,1-5H3/t16-,17+,22+/m0/s1
InChIKeyYQTCIELABCKZDG-GSHUGGBRSA-N
MW448.59 g/mol
LogP2.69
Rot. Bonds6

About (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54622732) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54622732
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCOc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-16-13-25(17(2)15-26)31(27,28)23-11-8-19(18-6-9-20(29-5)10-7-18)12-21(23)30-22(16)14-24(3)4/h6-12,16-17,22,26H,13-15H2,1-5H3/t16-,17+,22+/m0/s1
InChIKeyYQTCIELABCKZDG-GSHUGGBRSA-N
XLogP2.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625040
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54626294
(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621050
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620765
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621049
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620768
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624405
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619376
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54624695
(2S)-2-[(4S,5R)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 73456650
4-[(4S,5R)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]benzonitrile
CID 54622807
(2R)-2-[(4R,5R)-8-bromo-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623282

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54622732) is (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is YQTCIELABCKZDG-GSHUGGBRSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-16-13-25(17(2)15-26)31(27,28)23-11-8-19(18-6-9-20(29-5)10-7-18)12-21(23)30-22(16)14-24(3)4/h6-12,16-17,22,26H,13-15H2,1-5H3/t16-,17+,22+/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 448.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54622732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).