sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate

C24H27N2NaO6S2 — CID 51352950

IUPACsodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(CS(=O)(=O)[O-])cs2)cc(OC)c1C.[Na+]
InChIInChI=1S/C24H28N2O6S2.Na/c1-17-21(31-2)12-19(13-22(17)32-3)24(27)26(11-7-10-18-8-5-4-6-9-18)14-23-25-20(15-33-23)16-34(28,29)30;/h4-6,8-9,12-13,15H,7,10-11,14,16H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKeyKBMNUDCZYAACHU-UHFFFAOYSA-M
MW526.61 g/mol
LogP0.79
Rot. Bonds11

About sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate

sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate (PubChem CID 51352950) has the molecular formula C24H27N2NaO6S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate.

Molecular Properties

Compound Namesodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
PubChem CID51352950
Molecular FormulaC24H27N2NaO6S2
Molecular Weight526.61 g/mol
Exact Mass526.12
IUPAC Namesodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(CS(=O)(=O)[O-])cs2)cc(OC)c1C.[Na+]
InChIInChI=1S/C24H28N2O6S2.Na/c1-17-21(31-2)12-19(13-22(17)32-3)24(27)26(11-7-10-18-8-5-4-6-9-18)14-23-25-20(15-33-23)16-34(28,29)30;/h4-6,8-9,12-13,15H,7,10-11,14,16H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKeyKBMNUDCZYAACHU-UHFFFAOYSA-M
XLogP0.79
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 70349248
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
CID 70349194
2-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
CID 147380723
prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
CID 140587736
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
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-(3-methoxypiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxamide
CID 70349148
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
2-[[(4-cyclopropyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 51353151
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114

Frequently Asked Questions

What is the IUPAC name of sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate?
The IUPAC name of sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate (CID 51352950) is sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate.
What is the SMILES notation for sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate?
The canonical SMILES for sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate is COc1cc(C(=O)N(CCCc2ccccc2)Cc2nc(CS(=O)(=O)[O-])cs2)cc(OC)c1C.[Na+].
What is the InChIKey of sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate?
The InChIKey is KBMNUDCZYAACHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N2O6S2.Na/c1-17-21(31-2)12-19(13-22(17)32-3)24(27)26(11-7-10-18-8-5-4-6-9-18)14-23-25-20(15-33-23)16-34(28,29)30;/h4-6,8-9,12-13,15H,7,10-11,14,16H2,1-3H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate?
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate has a molecular weight of 526.61 g/mol, XLogP of 0.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate is sourced from PubChem (CID 51352950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).