2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol

C31H44N2O6S — CID 144676523

IUPAC2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N2C(CO3)CN(CC3CCCCC3)S2(=O)=O)cc1
InChIInChI=1S/C27H34N2O5S.C4H10O/c1-17-9-11-21(12-10-17)25-19(3)27-26(18(2)23(25)13-24(30)31)29-22(16-34-27)15-28(35(29,32)33)14-20-7-5-4-6-8-20;1-4(2,3)5/h9-12,20,22H,4-8,13-16H2,1-3H3,(H,30,31);5H,1-3H3
InChIKeyOPICUEHOVBDYRC-UHFFFAOYSA-N
MW572.77 g/mol
LogP5.39
Rot. Bonds5

About 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol

2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144676523) has the molecular formula C31H44N2O6S and a molecular weight of 572.77 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144676523
Molecular FormulaC31H44N2O6S
Molecular Weight572.77 g/mol
Exact Mass572.29
IUPAC Name2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N2C(CO3)CN(CC3CCCCC3)S2(=O)=O)cc1
InChIInChI=1S/C27H34N2O5S.C4H10O/c1-17-9-11-21(12-10-17)25-19(3)27-26(18(2)23(25)13-24(30)31)29-22(16-34-27)15-28(35(29,32)33)14-20-7-5-4-6-8-20;1-4(2,3)5/h9-12,20,22H,4-8,13-16H2,1-3H3,(H,30,31);5H,1-3H3
InChIKeyOPICUEHOVBDYRC-UHFFFAOYSA-N
XLogP5.39
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol with MolForge

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Related Compounds

2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid
CID 144676524
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332481
2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195457
2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid
CID 146207661
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195416
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-4-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676448
2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332504
(2S)-2-[(3aR)-2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[2,3-a]indol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563043
2-[2,7-dimethyl-9-[(methylideneamino)methyl]-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 145197225
2-methoxy-2-methylpropane;2-[2,6,9-trimethyl-8-(4-methylphenyl)-5-methylsulfanyl-4H-thieno[2,3-c]quinolin-7-yl]acetic acid
CID 144932402
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-(3-phenylmorpholin-4-yl)-6H-phenanthridin-3-yl]acetic acid;ethane;2-methylpropan-2-ol
CID 144931710

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol (CID 144676523) is 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N2C(CO3)CN(CC3CCCCC3)S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is OPICUEHOVBDYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S.C4H10O/c1-17-9-11-21(12-10-17)25-19(3)27-26(18(2)23(25)13-24(30)31)29-22(16-34-27)15-28(35(29,32)33)14-20-7-5-4-6-8-20;1-4(2,3)5/h9-12,20,22H,4-8,13-16H2,1-3H3,(H,30,31);5H,1-3H3.
What are the key properties of 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol?
2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 572.77 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144676523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).