ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H25N3O4S — CID 90655328

IUPACethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNC(=O)CC(c2ccccc2)c2ccccc2)nc1C
InChIInChI=1S/C24H25N3O4S/c1-3-31-23(30)22-16(2)26-24(32-22)27-21(29)15-25-20(28)14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3,14-15H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyGQERFPVUCBAZTD-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.91
Rot. Bonds9

About ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 90655328) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID90655328
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Nameethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNC(=O)CC(c2ccccc2)c2ccccc2)nc1C
InChIInChI=1S/C24H25N3O4S/c1-3-31-23(30)22-16(2)26-24(32-22)27-21(29)15-25-20(28)14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3,14-15H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyGQERFPVUCBAZTD-UHFFFAOYSA-N
XLogP3.91
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 90655328) is ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CNC(=O)CC(c2ccccc2)c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GQERFPVUCBAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-3-31-23(30)22-16(2)26-24(32-22)27-21(29)15-25-20(28)14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19H,3,14-15H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,3-diphenylpropanoylamino)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90655328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).