2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide

C26H31N3O7S2 — CID 70349248

IUPAC2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)CCO)cs2)cc(OC)c1C
InChIInChI=1S/C26H31N3O7S2/c1-18-22(35-2)14-20(15-23(18)36-3)26(32)29(11-7-10-19-8-5-4-6-9-19)16-24-27-21(17-37-24)25(31)28-38(33,34)13-12-30/h4-6,8-9,14-15,17,30H,7,10-13,16H2,1-3H3,(H,28,31)
InChIKeyPEFSMOXXDRDSLL-UHFFFAOYSA-N
MW561.68 g/mol
LogP2.80
Rot. Bonds13

About 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide

2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 70349248) has the molecular formula C26H31N3O7S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID70349248
Molecular FormulaC26H31N3O7S2
Molecular Weight561.68 g/mol
Exact Mass561.16
IUPAC Name2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)CCO)cs2)cc(OC)c1C
InChIInChI=1S/C26H31N3O7S2/c1-18-22(35-2)14-20(15-23(18)36-3)26(32)29(11-7-10-19-8-5-4-6-9-19)16-24-27-21(17-37-24)25(31)28-38(33,34)13-12-30/h4-6,8-9,14-15,17,30H,7,10-13,16H2,1-3H3,(H,28,31)
InChIKeyPEFSMOXXDRDSLL-UHFFFAOYSA-N
XLogP2.80
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
CID 140587736
2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
CID 147380723
2-[[(4-cyclopropyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 51353151
3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 147321126
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide
CID 70349148
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
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-(2,4-difluorophenyl)propyl-(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 70349391
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
CID 70349194
ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348260
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-(2,6-difluorophenyl)propyl-(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348112

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide (CID 70349248) is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)CCO)cs2)cc(OC)c1C.
What is the InChIKey of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PEFSMOXXDRDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S2/c1-18-22(35-2)14-20(15-23(18)36-3)26(32)29(11-7-10-19-8-5-4-6-9-19)16-24-27-21(17-37-24)25(31)28-38(33,34)13-12-30/h4-6,8-9,14-15,17,30H,7,10-13,16H2,1-3H3,(H,28,31).
What are the key properties of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide?
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 2.80, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).