2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid

C26H30N2O6S — CID 70347981

IUPAC2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESCOCc1sc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)nc1C(=O)O
InChIInChI=1S/C26H30N2O6S/c1-17-20(33-3)13-19(14-21(17)34-4)25(29)28(12-8-11-18-9-6-5-7-10-18)15-23-27-24(26(30)31)22(35-23)16-32-2/h5-7,9-10,13-14H,8,11-12,15-16H2,1-4H3,(H,30,31)
InChIKeyOPSSZDSUOCHISA-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.59
Rot. Bonds12

About 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid

2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 70347981) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID70347981
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESCOCc1sc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)nc1C(=O)O
InChIInChI=1S/C26H30N2O6S/c1-17-20(33-3)13-19(14-21(17)34-4)25(29)28(12-8-11-18-9-6-5-7-10-18)15-23-27-24(26(30)31)22(35-23)16-32-2/h5-7,9-10,13-14H,8,11-12,15-16H2,1-4H3,(H,30,31)
InChIKeyOPSSZDSUOCHISA-UHFFFAOYSA-N
XLogP4.59
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348266
2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70347953
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51353409
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
2-[[(4-ethyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-N-(methylsulfamoyl)-1,3-thiazole-4-carboxamide
CID 51353347
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303
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-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 70349248
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid (CID 70347981) is 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid is COCc1sc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)nc1C(=O)O.
What is the InChIKey of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is OPSSZDSUOCHISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-17-20(33-3)13-19(14-21(17)34-4)25(29)28(12-8-11-18-9-6-5-7-10-18)15-23-27-24(26(30)31)22(35-23)16-32-2/h5-7,9-10,13-14H,8,11-12,15-16H2,1-4H3,(H,30,31).
What are the key properties of 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid?
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70347981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).