1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea

C27H35FN4O5S — CID 54625910

IUPAC1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H35FN4O5S/c1-19-16-32(20(2)18-33)38(35,36)26-13-12-21(9-8-14-30(3)4)15-24(26)37-25(19)17-31(5)27(34)29-23-11-7-6-10-22(23)28/h6-7,10-13,15,19-20,25,33H,14,16-18H2,1-5H3,(H,29,34)/t19-,20-,25+/m1/s1
InChIKeyWTZFPAOWLGXJSK-FHAGJXEFSA-N
MW546.67 g/mol
LogP2.67
Rot. Bonds6

About 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea

1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea (PubChem CID 54625910) has the molecular formula C27H35FN4O5S and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
PubChem CID54625910
Molecular FormulaC27H35FN4O5S
Molecular Weight546.67 g/mol
Exact Mass546.23
IUPAC Name1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F
InChIInChI=1S/C27H35FN4O5S/c1-19-16-32(20(2)18-33)38(35,36)26-13-12-21(9-8-14-30(3)4)15-24(26)37-25(19)17-31(5)27(34)29-23-11-7-6-10-22(23)28/h6-7,10-13,15,19-20,25,33H,14,16-18H2,1-5H3,(H,29,34)/t19-,20-,25+/m1/s1
InChIKeyWTZFPAOWLGXJSK-FHAGJXEFSA-N
XLogP2.67
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea with MolForge

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Related Compounds

3-(2-fluorophenyl)-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
CID 54627323
1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
CID 54623707
1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
CID 54623708
(2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626146
(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626141
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626633
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626636
N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628366
1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea
CID 54619161
2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54623257
N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54624557
N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54622165

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea (CID 54625910) is 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
The InChIKey is WTZFPAOWLGXJSK-FHAGJXEFSA-N. The full InChI is InChI=1S/C27H35FN4O5S/c1-19-16-32(20(2)18-33)38(35,36)26-13-12-21(9-8-14-30(3)4)15-24(26)37-25(19)17-31(5)27(34)29-23-11-7-6-10-22(23)28/h6-7,10-13,15,19-20,25,33H,14,16-18H2,1-5H3,(H,29,34)/t19-,20-,25+/m1/s1.
What are the key properties of 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea has a molecular weight of 546.67 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 54625910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).