N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide

C28H33N3O6S — CID 54618156

IUPACN-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26-/m0/s1
InChIKeyZKVMCHGVVVSISB-DYLHXGEVSA-N
MW539.65 g/mol
LogP3.30
Rot. Bonds7

About N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide

N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide (PubChem CID 54618156) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
PubChem CID54618156
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC NameN-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26-/m0/s1
InChIKeyZKVMCHGVVVSISB-DYLHXGEVSA-N
XLogP3.30
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54625215
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
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
CID 54629582
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide
CID 54629585
3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54626924
(2S)-2-[(4R,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622026
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54625481
2-(dimethylamino)-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54627249
2-(dimethylamino)-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54627246
1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 54626351
N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 54629689

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide (CID 54618156) is N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide is COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O.
What is the InChIKey of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide?
The InChIKey is ZKVMCHGVVVSISB-DYLHXGEVSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26-/m0/s1.
What are the key properties of N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide?
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 54618156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).