[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C21H18N2O5S — CID 27775958

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-2-5-15(6-3-13)20-23-16(11-29-20)21(25)26-10-19(24)22-9-14-4-7-17-18(8-14)28-12-27-17/h2-8,11H,9-10,12H2,1H3,(H,22,24)
InChIKeyXNPOIVLFOATJAU-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.32
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27775958) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID27775958
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2nc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-2-5-15(6-3-13)20-23-16(11-29-20)21(25)26-10-19(24)22-9-14-4-7-17-18(8-14)28-12-27-17/h2-8,11H,9-10,12H2,1H3,(H,22,24)
InChIKeyXNPOIVLFOATJAU-UHFFFAOYSA-N
XLogP3.32
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831563
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837954
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42865772
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 27775958) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2nc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XNPOIVLFOATJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13-2-5-15(6-3-13)20-23-16(11-29-20)21(25)26-10-19(24)22-9-14-4-7-17-18(8-14)28-12-27-17/h2-8,11H,9-10,12H2,1H3,(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27775958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).