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

C22H27N3O4S — CID 54620156

IUPAC(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21-/m0/s1
InChIKeyIGKRWIJRXULJPM-FVJLSDCUSA-N
MW429.54 g/mol
LogP1.47
Rot. Bonds4

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

(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54620156) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54620156
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21-/m0/s1
InChIKeyIGKRWIJRXULJPM-FVJLSDCUSA-N
XLogP1.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629767
(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54621135
(2R)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54621133
(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
(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
(2R)-2-[(4S,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620677
(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622832
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54629831
(2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619591
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54618855
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54618801
4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
CID 54627938

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54620156) is (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CNC[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C.
What is the InChIKey of (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is IGKRWIJRXULJPM-FVJLSDCUSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 429.54 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54620156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).