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

C27H34N2O5S — CID 144676524

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
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N2C(CO3)CN(CC3CCCCC3)S2(=O)=O)cc1
InChIInChI=1S/C27H34N2O5S/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/h9-12,20,22H,4-8,13-16H2,1-3H3,(H,30,31)
InChIKeyINNKASNRFSDVAR-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.61
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-[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 (PubChem CID 144676524) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 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.

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
PubChem CID144676524
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
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
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N2C(CO3)CN(CC3CCCCC3)S2(=O)=O)cc1
InChIInChI=1S/C27H34N2O5S/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/h9-12,20,22H,4-8,13-16H2,1-3H3,(H,30,31)
InChIKeyINNKASNRFSDVAR-UHFFFAOYSA-N
XLogP4.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 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;2-methylpropan-2-ol
CID 144676523
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332481
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-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195457
2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332504
2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
CID 144676796
2-[6,9-dimethyl-8-(4-methylphenyl)furo[2,3-c]quinolin-7-yl]acetic acid
CID 146208023
2-[7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 144960017
2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid
CID 118563156
2-[9-[2-(cyclopropylamino)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407452
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510

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?
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 (CID 144676524) 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.
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?
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 is 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?
The InChIKey is INNKASNRFSDVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/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/h9-12,20,22H,4-8,13-16H2,1-3H3,(H,30,31).
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-[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 has a molecular weight of 498.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 144676524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).