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

C30H38N4O7S2 — CID 70349148

IUPAC2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N3CCCC(OC)C3)cs2)cc(OC)c1C
InChIInChI=1S/C30H38N4O7S2/c1-21-26(40-3)16-23(17-27(21)41-4)30(36)33(14-8-12-22-10-6-5-7-11-22)19-28-31-25(20-42-28)29(35)32-43(37,38)34-15-9-13-24(18-34)39-2/h5-7,10-11,16-17,20,24H,8-9,12-15,18-19H2,1-4H3,(H,32,35)
InChIKeyGTORVGWCPUAOQL-UHFFFAOYSA-N
MW630.79 g/mol
LogP3.83
Rot. Bonds13

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

2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 70349148) has the molecular formula C30H38N4O7S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID70349148
Molecular FormulaC30H38N4O7S2
Molecular Weight630.79 g/mol
Exact Mass630.22
IUPAC Name2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N3CCCC(OC)C3)cs2)cc(OC)c1C
InChIInChI=1S/C30H38N4O7S2/c1-21-26(40-3)16-23(17-27(21)41-4)30(36)33(14-8-12-22-10-6-5-7-11-22)19-28-31-25(20-42-28)29(35)32-43(37,38)34-15-9-13-24(18-34)39-2/h5-7,10-11,16-17,20,24H,8-9,12-15,18-19H2,1-4H3,(H,32,35)
InChIKeyGTORVGWCPUAOQL-UHFFFAOYSA-N
XLogP3.83
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
CID 140587736
3,5-dimethoxy-4-methyl-N-[[4-[2-(2-methylpropylsulfonyl)acetyl]-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 147321126
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
CID 147380723
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]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51353409

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide (CID 70349148) is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(=O)(=O)N3CCCC(OC)C3)cs2)cc(OC)c1C.
What is the InChIKey of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is GTORVGWCPUAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7S2/c1-21-26(40-3)16-23(17-27(21)41-4)30(36)33(14-8-12-22-10-6-5-7-11-22)19-28-31-25(20-42-28)29(35)32-43(37,38)34-15-9-13-24(18-34)39-2/h5-7,10-11,16-17,20,24H,8-9,12-15,18-19H2,1-4H3,(H,32,35).
What are the key properties of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide?
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 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-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70349148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).