2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide

C27H34N4O6S2 — CID 70349241

IUPAC2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCNS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)Cc2ccc(OC)cc2OC)sc1C
InChIInChI=1S/C27H34N4O6S2/c1-5-28-39(34,35)30-27(33)26-19(2)38-24(29-26)18-31(15-9-12-20-10-7-6-8-11-20)25(32)16-21-13-14-22(36-3)17-23(21)37-4/h6-8,10-11,13-14,17,28H,5,9,12,15-16,18H2,1-4H3,(H,30,33)
InChIKeyHWHSZKZFGRRFJK-UHFFFAOYSA-N
MW574.73 g/mol
LogP3.26
Rot. Bonds14

About 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide

2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 70349241) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID70349241
Molecular FormulaC27H34N4O6S2
Molecular Weight574.73 g/mol
Exact Mass574.19
IUPAC Name2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCNS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)Cc2ccc(OC)cc2OC)sc1C
InChIInChI=1S/C27H34N4O6S2/c1-5-28-39(34,35)30-27(33)26-19(2)38-24(29-26)18-31(15-9-12-20-10-7-6-8-11-20)25(32)16-21-13-14-22(36-3)17-23(21)37-4/h6-8,10-11,13-14,17,28H,5,9,12,15-16,18H2,1-4H3,(H,30,33)
InChIKeyHWHSZKZFGRRFJK-UHFFFAOYSA-N
XLogP3.26
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(4-ethyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-N-(methylsulfamoyl)-1,3-thiazole-4-carboxamide
CID 51353347
N-(dimethylsulfamoyl)-5-methyl-2-[[3-phenylpropyl-[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 70349195
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-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
2-[[[2-[4-(2,2-difluoroethoxy)-2-fluorophenoxy]acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 56943623
5-chloro-2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 51353081
ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348266
5-bromo-N-ethylsulfonyl-2-[[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 70349528
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
N-(dimethylsulfamoyl)-2-[[[2-hydroxy-2-(6-methoxy-3-pyridinyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51352521
N-(dimethylsulfamoyl)-2-[[[1-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 70349258
2-[[3-(3-fluorophenyl)propyl-[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[2-hydroxyethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 70349244

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 70349241) is 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide is CCNS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)Cc2ccc(OC)cc2OC)sc1C.
What is the InChIKey of 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is HWHSZKZFGRRFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-5-28-39(34,35)30-27(33)26-19(2)38-24(29-26)18-31(15-9-12-20-10-7-6-8-11-20)25(32)16-21-13-14-22(36-3)17-23(21)37-4/h6-8,10-11,13-14,17,28H,5,9,12,15-16,18H2,1-4H3,(H,30,33).
What are the key properties of 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide?
2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).