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

C28H31N3O7S — CID 54625481

IUPACN-[[(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
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H31N3O7S/c1-18-14-31(19(2)16-32)39(34,35)27-9-7-20(22-5-4-10-29-13-22)11-25(27)38-26(18)15-30(3)28(33)21-6-8-23-24(12-21)37-17-36-23/h4-13,18-19,26,32H,14-17H2,1-3H3/t18-,19+,26-/m1/s1
InChIKeyOLXAFIGJOPTJGQ-UYXZNNOOSA-N
MW553.64 g/mol
LogP3.02
Rot. Bonds6

About 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

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 (PubChem CID 54625481) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID54625481
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC NameN-[[(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
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H31N3O7S/c1-18-14-31(19(2)16-32)39(34,35)27-9-7-20(22-5-4-10-29-13-22)11-25(27)38-26(18)15-30(3)28(33)21-6-8-23-24(12-21)37-17-36-23/h4-13,18-19,26,32H,14-17H2,1-3H3/t18-,19+,26-/m1/s1
InChIKeyOLXAFIGJOPTJGQ-UYXZNNOOSA-N
XLogP3.02
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyrimidin-5-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54622516
N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54626258
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
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
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
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
2-cyclopropyl-N-[[(4R,5R)-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 54624517
N-[[(4R,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-methylcyclobutanecarboxamide
CID 54621964
2-cyclopropyl-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 54624516
N-[[(4R,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-methyl-1,3-benzodioxole-5-carboxamide
CID 54621409
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 46903530
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is OLXAFIGJOPTJGQ-UYXZNNOOSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-18-14-31(19(2)16-32)39(34,35)27-9-7-20(22-5-4-10-29-13-22)11-25(27)38-26(18)15-30(3)28(33)21-6-8-23-24(12-21)37-17-36-23/h4-13,18-19,26,32H,14-17H2,1-3H3/t18-,19+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 553.64 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54625481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).