3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C26H38N6O8S2 — CID 138680986

IUPAC3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cc5c(nc4N)OCCN5C)CC3)C2)c1
InChIInChI=1S/C26H38N6O8S2/c1-28-41(34,35)21-5-3-4-20(12-21)39-17-19(33)15-29-18-14-26(40-16-18)6-8-32(9-7-26)42(36,37)23-13-22-25(30-24(23)27)38-11-10-31(22)2/h3-5,12-13,18-19,28-29,33H,6-11,14-17H2,1-2H3,(H2,27,30)
InChIKeyKDENRGYXJPAGAH-UHFFFAOYSA-N
MW626.76 g/mol
LogP-0.26
Rot. Bonds10

About 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680986) has the molecular formula C26H38N6O8S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
PubChem CID138680986
Molecular FormulaC26H38N6O8S2
Molecular Weight626.76 g/mol
Exact Mass626.22
IUPAC Name3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cc5c(nc4N)OCCN5C)CC3)C2)c1
InChIInChI=1S/C26H38N6O8S2/c1-28-41(34,35)21-5-3-4-20(12-21)39-17-19(33)15-29-18-14-26(40-16-18)6-8-32(9-7-26)42(36,37)23-13-22-25(30-24(23)27)38-11-10-31(22)2/h3-5,12-13,18-19,28-29,33H,6-11,14-17H2,1-2H3,(H2,27,30)
InChIKeyKDENRGYXJPAGAH-UHFFFAOYSA-N
XLogP-0.26
TPSA185.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[2-hydroxy-3-[[(3R)-8-[[1-methyl-6-(methylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681046
3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175346423
3-[(2S)-2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681241
3-[(2S)-3-[[(3R)-8-[(1,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 138681900
3-[(2S)-2-hydroxy-3-[[(3R)-8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138680856
3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
CID 138680670
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509353
N-(2,2-difluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
CID 138680932
3-[2-hydroxy-3-[[(3R)-8-[(1,3,3-trimethyl-2H-pyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681819
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128
3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 175061691
3-[2-hydroxy-3-[[8-[(2-morpholin-4-yl-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681662

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680986) is 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cc5c(nc4N)OCCN5C)CC3)C2)c1.
What is the InChIKey of 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is KDENRGYXJPAGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O8S2/c1-28-41(34,35)21-5-3-4-20(12-21)39-17-19(33)15-29-18-14-26(40-16-18)6-8-32(9-7-26)42(36,37)23-13-22-25(30-24(23)27)38-11-10-31(22)2/h3-5,12-13,18-19,28-29,33H,6-11,14-17H2,1-2H3,(H2,27,30).
What are the key properties of 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 626.76 g/mol, XLogP of -0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[8-[(6-amino-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).