ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate

C28H32N2O5S — CID 70348260

IUPACethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESC=C(C)c1c(OC)cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)OCC)cs2)cc1OC
InChIInChI=1S/C28H32N2O5S/c1-6-35-28(32)22-18-36-25(29-22)17-30(14-10-13-20-11-8-7-9-12-20)27(31)21-15-23(33-4)26(19(2)3)24(16-21)34-5/h7-9,11-12,15-16,18H,2,6,10,13-14,17H2,1,3-5H3
InChIKeyZTCSPRJBDDCNKQ-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.65
Rot. Bonds12

About ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 70348260) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID70348260
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Nameethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESC=C(C)c1c(OC)cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)OCC)cs2)cc1OC
InChIInChI=1S/C28H32N2O5S/c1-6-35-28(32)22-18-36-25(29-22)17-30(14-10-13-20-11-8-7-9-12-20)27(31)21-15-23(33-4)26(19(2)3)24(16-21)34-5/h7-9,11-12,15-16,18H,2,6,10,13-14,17H2,1,3-5H3
InChIKeyZTCSPRJBDDCNKQ-UHFFFAOYSA-N
XLogP5.65
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[3-(2,6-difluorophenyl)propyl-(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348112
2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
CID 147380723
3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 147321126
prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
CID 140587736
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 70349248
2-[[(4-cyclopropyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 51353151
methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate
CID 160546035
ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348266
3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 162167645
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 70348260) is ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate is C=C(C)c1c(OC)cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)OCC)cs2)cc1OC.
What is the InChIKey of ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZTCSPRJBDDCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-6-35-28(32)22-18-36-25(29-22)17-30(14-10-13-20-11-8-7-9-12-20)27(31)21-15-23(33-4)26(19(2)3)24(16-21)34-5/h7-9,11-12,15-16,18H,2,6,10,13-14,17H2,1,3-5H3.
What are the key properties of ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70348260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).