methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H23N3O5S — CID 108799846

IUPACmethyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCCC2CN2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C22H23N3O5S/c1-12-17(21(29)30-2)31-22(23-12)24-18(26)14-8-4-3-7-13(14)11-25-19(27)15-9-5-6-10-16(15)20(25)28/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H,23,24,26)
InChIKeyRFWNXBCGSFBCEW-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 108799846) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID108799846
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namemethyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCCCC2CN2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C22H23N3O5S/c1-12-17(21(29)30-2)31-22(23-12)24-18(26)14-8-4-3-7-13(14)11-25-19(27)15-9-5-6-10-16(15)20(25)28/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H,23,24,26)
InChIKeyRFWNXBCGSFBCEW-UHFFFAOYSA-N
XLogP3.28
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108799815
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 108799856
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 108799844
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 108786935
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794
N-[4-(dimethylamino)phenyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786884
N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799774
methyl 2-[[2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84572111
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 108786916
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)cyclohexane-1-carboxamide
CID 108727927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 108799846) is methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C2CCCCC2CN2C(=O)c3ccccc3C2=O)nc1C.
What is the InChIKey of methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RFWNXBCGSFBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-12-17(21(29)30-2)31-22(23-12)24-18(26)14-8-4-3-7-13(14)11-25-19(27)15-9-5-6-10-16(15)20(25)28/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3,(H,23,24,26).
What are the key properties of methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108799846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).