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

C21H33N3O4S — CID 54626636

IUPAC(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C
InChIInChI=1S/C21H33N3O4S/c1-16-13-24(17(2)15-25)29(26,27)21-10-9-18(8-7-11-22(3)4)12-19(21)28-20(16)14-23(5)6/h9-10,12,16-17,20,25H,11,13-15H2,1-6H3/t16-,17-,20-/m0/s1
InChIKeyYCYACOZPZQWYBB-ZWOKBUDYSA-N
MW423.58 g/mol
LogP0.93
Rot. Bonds5

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

(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54626636) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54626636
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C
InChIInChI=1S/C21H33N3O4S/c1-16-13-24(17(2)15-25)29(26,27)21-10-9-18(8-7-11-22(3)4)12-19(21)28-20(16)14-23(5)6/h9-10,12,16-17,20,25H,11,13-15H2,1-6H3/t16-,17-,20-/m0/s1
InChIKeyYCYACOZPZQWYBB-ZWOKBUDYSA-N
XLogP0.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-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-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626633
(2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54629593
N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628366
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[2-(4-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625406
(2R)-2-[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623889
N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54624557
(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623288
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627861
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623293
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54626636) is (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C.
What is the InChIKey of (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is YCYACOZPZQWYBB-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16-13-24(17(2)15-25)29(26,27)21-10-9-18(8-7-11-22(3)4)12-19(21)28-20(16)14-23(5)6/h9-10,12,16-17,20,25H,11,13-15H2,1-6H3/t16-,17-,20-/m0/s1.
What are the key properties of (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 423.58 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54626636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).