2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate

C29H34N2O8S2 — CID 147380723

IUPAC2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(=O)(=O)CCOC(C)=O)cs2)cc(OC)c1C
InChIInChI=1S/C29H34N2O8S2/c1-20-26(37-3)15-23(16-27(20)38-4)29(34)31(12-8-11-22-9-6-5-7-10-22)17-28-30-24(18-40-28)25(33)19-41(35,36)14-13-39-21(2)32/h5-7,9-10,15-16,18H,8,11-14,17,19H2,1-4H3
InChIKeyDKXNYPJVQBQYLF-UHFFFAOYSA-N
MW602.73 g/mol
LogP3.90
Rot. Bonds15

About 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate

2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate (PubChem CID 147380723) has the molecular formula C29H34N2O8S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate.

Molecular Properties

Compound Name2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
PubChem CID147380723
Molecular FormulaC29H34N2O8S2
Molecular Weight602.73 g/mol
Exact Mass602.18
IUPAC Name2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(=O)(=O)CCOC(C)=O)cs2)cc(OC)c1C
InChIInChI=1S/C29H34N2O8S2/c1-20-26(37-3)15-23(16-27(20)38-4)29(34)31(12-8-11-22-9-6-5-7-10-22)17-28-30-24(18-40-28)25(33)19-41(35,36)14-13-39-21(2)32/h5-7,9-10,15-16,18H,8,11-14,17,19H2,1-4H3
InChIKeyDKXNYPJVQBQYLF-UHFFFAOYSA-N
XLogP3.90
TPSA129.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 147321126
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
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 70349248
prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
CID 140587736
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 162167645
ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348260
2-[[(4-cyclopropyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 51353151
ethyl 2-[[3-(2,6-difluorophenyl)propyl-(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348112
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide
CID 70349148
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
CID 70349194
2-[[3-(2,4-difluorophenyl)propyl-(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 70349391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate?
The IUPAC name of 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate (CID 147380723) is 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate.
What is the SMILES notation for 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate?
The canonical SMILES for 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(=O)(=O)CCOC(C)=O)cs2)cc(OC)c1C.
What is the InChIKey of 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate?
The InChIKey is DKXNYPJVQBQYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8S2/c1-20-26(37-3)15-23(16-27(20)38-4)29(34)31(12-8-11-22-9-6-5-7-10-22)17-28-30-24(18-40-28)25(33)19-41(35,36)14-13-39-21(2)32/h5-7,9-10,15-16,18H,8,11-14,17,19H2,1-4H3.
What are the key properties of 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate?
2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate has a molecular weight of 602.73 g/mol, XLogP of 3.90, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate is sourced from PubChem (CID 147380723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).