1-[[(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]-3-(4-methoxyphenyl)-1-methylurea

C26H35N3O6S — CID 54620565

IUPAC1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
SMILESC/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C26H35N3O6S/c1-6-7-20-8-13-25-23(14-20)35-24(18(2)15-29(19(3)17-30)36(25,32)33)16-28(4)26(31)27-21-9-11-22(34-5)12-10-21/h6-14,18-19,24,30H,15-17H2,1-5H3,(H,27,31)/b7-6+/t18-,19-,24+/m1/s1
InChIKeyPLYHFABNTMPZFJ-RERIMCACSA-N
MW517.65 g/mol
LogP3.66
Rot. Bonds7

About 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea

1-[[(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]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 54620565) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID54620565
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
SMILESC/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C26H35N3O6S/c1-6-7-20-8-13-25-23(14-20)35-24(18(2)15-29(19(3)17-30)36(25,32)33)16-28(4)26(31)27-21-9-11-22(34-5)12-10-21/h6-14,18-19,24,30H,15-17H2,1-5H3,(H,27,31)/b7-6+/t18-,19-,24+/m1/s1
InChIKeyPLYHFABNTMPZFJ-RERIMCACSA-N
XLogP3.66
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
CID 54620570
1-[[(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]-1-methyl-3-phenylurea
CID 54624960
1-[[(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]-1-methyl-3-phenylurea
CID 54624957
1-[[(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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 54621859
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
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
1-[[(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]-1-methyl-3-propan-2-ylurea
CID 54622119
1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54625976
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]-2-methoxy-N-methylacetamide
CID 54620206
3-(2,5-difluorophenyl)-1-[[(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]-1-methylurea
CID 54627195
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
3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[(4-methoxyphenyl)carbamoyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
CID 54618514

Frequently Asked Questions

What is the IUPAC name of 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea (CID 54620565) is 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea is C/C=C/c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccc(OC)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O.
What is the InChIKey of 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is PLYHFABNTMPZFJ-RERIMCACSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-6-7-20-8-13-25-23(14-20)35-24(18(2)15-29(19(3)17-30)36(25,32)33)16-28(4)26(31)27-21-9-11-22(34-5)12-10-21/h6-14,18-19,24,30H,15-17H2,1-5H3,(H,27,31)/b7-6+/t18-,19-,24+/m1/s1.
What are the key properties of 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea?
1-[[(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]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 517.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(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]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54620565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).