ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

C28H34N2O6S — CID 70348266

IUPACethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(COC)c(OC)c2)sc1C
InChIInChI=1S/C28H34N2O6S/c1-6-36-28(32)26-19(2)37-25(29-26)17-30(14-10-13-20-11-8-7-9-12-20)27(31)21-15-23(34-4)22(18-33-3)24(16-21)35-5/h7-9,11-12,15-16H,6,10,13-14,17-18H2,1-5H3
InChIKeyXEAMHFVHYCCOFC-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.07
Rot. Bonds13

About ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 70348266) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID70348266
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC Nameethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(COC)c(OC)c2)sc1C
InChIInChI=1S/C28H34N2O6S/c1-6-36-28(32)26-19(2)37-25(29-26)17-30(14-10-13-20-11-8-7-9-12-20)27(31)21-15-23(34-4)22(18-33-3)24(16-21)35-5/h7-9,11-12,15-16H,6,10,13-14,17-18H2,1-5H3
InChIKeyXEAMHFVHYCCOFC-UHFFFAOYSA-N
XLogP5.07
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70347953
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
2-[[(4-ethyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-N-(methylsulfamoyl)-1,3-thiazole-4-carboxamide
CID 51353347
ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348260
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51353409
ethyl 2-[(4-ethoxy-3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369668
ethyl 2-[[3-(3-chlorophenyl)propyl-[1-(5-methoxy-2-pyridinyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348274
ethyl 2-[(3-methoxybenzoyl)-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 55369688
2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 70349241
ethyl 2-[5-(4-methoxyphenyl)pentyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 161136638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 70348266) is ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(COC)c(OC)c2)sc1C.
What is the InChIKey of ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is XEAMHFVHYCCOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-6-36-28(32)26-19(2)37-25(29-26)17-30(14-10-13-20-11-8-7-9-12-20)27(31)21-15-23(34-4)22(18-33-3)24(16-21)35-5/h7-9,11-12,15-16H,6,10,13-14,17-18H2,1-5H3.
What are the key properties of ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70348266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).