N-[[(4S,5S)-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-4-carboxamide

C24H31N3O5S — CID 54625567

IUPACN-[[(4S,5S)-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-4-carboxamide
SMILESC/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C24H31N3O5S/c1-5-6-19-7-8-23-21(13-19)32-22(15-26(4)24(29)20-9-11-25-12-10-20)17(2)14-27(18(3)16-28)33(23,30)31/h5-13,17-18,22,28H,14-16H2,1-4H3/b6-5+/t17-,18+,22+/m0/s1
InChIKeyNXXOCRRXVSJYLQ-BGKOIPRCSA-N
MW473.60 g/mol
LogP2.66
Rot. Bonds6

About N-[[(4S,5S)-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-4-carboxamide

N-[[(4S,5S)-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-4-carboxamide (PubChem CID 54625567) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[[(4S,5S)-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-4-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5S)-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-4-carboxamide
PubChem CID54625567
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC NameN-[[(4S,5S)-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-4-carboxamide
SMILESC/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C24H31N3O5S/c1-5-6-19-7-8-23-21(13-19)32-22(15-26(4)24(29)20-9-11-25-12-10-20)17(2)14-27(18(3)16-28)33(23,30)31/h5-13,17-18,22,28H,14-16H2,1-4H3/b6-5+/t17-,18+,22+/m0/s1
InChIKeyNXXOCRRXVSJYLQ-BGKOIPRCSA-N
XLogP2.66
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4S,5S)-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-4-carboxamide with MolForge

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Related Compounds

N-[[(4R,5S)-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-methylbenzamide
CID 54619094
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-2-pyridin-4-ylacetamide
CID 54625561
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
N-[[(4R,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-methylacetamide
CID 54624027
N-[[(4S,5S)-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-methylpropanamide
CID 54625903
(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623801
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
2-(dimethylamino)-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-methylacetamide
CID 54622667
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
3-fluoro-N-[[(4R,5S)-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-methylbenzamide
CID 54624304
1-[[(4S,5S)-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]-1-methyl-3-propan-2-ylurea
CID 54622117

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-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-4-carboxamide?
The IUPAC name of N-[[(4S,5S)-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-4-carboxamide (CID 54625567) is N-[[(4S,5S)-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-4-carboxamide.
What is the SMILES notation for N-[[(4S,5S)-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-4-carboxamide?
The canonical SMILES for N-[[(4S,5S)-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-4-carboxamide is C/C=C/c1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O.
What is the InChIKey of N-[[(4S,5S)-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-4-carboxamide?
The InChIKey is NXXOCRRXVSJYLQ-BGKOIPRCSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-5-6-19-7-8-23-21(13-19)32-22(15-26(4)24(29)20-9-11-25-12-10-20)17(2)14-27(18(3)16-28)33(23,30)31/h5-13,17-18,22,28H,14-16H2,1-4H3/b6-5+/t17-,18+,22+/m0/s1.
What are the key properties of N-[[(4S,5S)-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-4-carboxamide?
N-[[(4S,5S)-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-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-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-4-carboxamide is sourced from PubChem (CID 54625567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).