3-[(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]benzonitrile

C23H29N3O4S — CID 54625397

IUPAC3-[(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]benzonitrile
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C
InChIInChI=1S/C23H29N3O4S/c1-16-13-26(17(2)15-27)31(28,29)23-9-8-20(19-7-5-6-18(10-19)12-24)11-21(23)30-22(16)14-25(3)4/h5-11,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1
InChIKeyLWEPDIWGKODBDO-PNLZDCPESA-N
MW443.57 g/mol
LogP2.56
Rot. Bonds5

About 3-[(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]benzonitrile

3-[(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]benzonitrile (PubChem CID 54625397) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[(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]benzonitrile.

Molecular Properties

Compound Name3-[(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]benzonitrile
PubChem CID54625397
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3-[(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]benzonitrile
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C
InChIInChI=1S/C23H29N3O4S/c1-16-13-26(17(2)15-27)31(28,29)23-9-8-20(19-7-5-6-18(10-19)12-24)11-21(23)30-22(16)14-25(3)4/h5-11,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1
InChIKeyLWEPDIWGKODBDO-PNLZDCPESA-N
XLogP2.56
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide
CID 54624105
(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
3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]benzonitrile
CID 54630098
N-[[(4R,5S)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
CID 54625799
N-[[(4R,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
CID 54625796
(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
(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
(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
N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54627105
(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
(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 3-[(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]benzonitrile?
The IUPAC name of 3-[(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]benzonitrile (CID 54625397) is 3-[(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]benzonitrile.
What is the SMILES notation for 3-[(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]benzonitrile?
The canonical SMILES for 3-[(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]benzonitrile is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C.
What is the InChIKey of 3-[(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]benzonitrile?
The InChIKey is LWEPDIWGKODBDO-PNLZDCPESA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16-13-26(17(2)15-27)31(28,29)23-9-8-20(19-7-5-6-18(10-19)12-24)11-21(23)30-22(16)14-25(3)4/h5-11,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1.
What are the key properties of 3-[(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]benzonitrile?
3-[(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]benzonitrile has a molecular weight of 443.57 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]benzonitrile is sourced from PubChem (CID 54625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).