3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide

C26H31N3O6S2 — CID 162167645

IUPAC3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(N)(=O)=O)cs2)c1
InChIInChI=1S/C26H31N3O6S2/c1-3-34-21-13-20(14-22(15-21)35-4-2)26(31)29(12-8-11-19-9-6-5-7-10-19)16-25-28-23(17-36-25)24(30)18-37(27,32)33/h5-7,9-10,13-15,17H,3-4,8,11-12,16,18H2,1-2H3,(H2,27,32,33)
InChIKeyZNISUBQNXOMRKC-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.69
Rot. Bonds14

About 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide

3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide (PubChem CID 162167645) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
PubChem CID162167645
Molecular FormulaC26H31N3O6S2
Molecular Weight545.68 g/mol
Exact Mass545.17
IUPAC Name3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(N)(=O)=O)cs2)c1
InChIInChI=1S/C26H31N3O6S2/c1-3-34-21-13-20(14-22(15-21)35-4-2)26(31)29(12-8-11-19-9-6-5-7-10-19)16-25-28-23(17-36-25)24(30)18-37(27,32)33/h5-7,9-10,13-15,17H,3-4,8,11-12,16,18H2,1-2H3,(H2,27,32,33)
InChIKeyZNISUBQNXOMRKC-UHFFFAOYSA-N
XLogP3.69
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonylethyl acetate
CID 147380723
ethyl 2-[[(3,5-dimethoxy-4-prop-1-en-2-ylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348260
2-[[(4-cyclopropyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 51353151
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-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 70349248
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
prop-2-enyl N-[[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazole-4-carbonyl]sulfamoyl]carbamate
CID 140587736
sodium [2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]methanesulfonate
CID 51352950
tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
CID 157180972
ethyl 2-[[3-(2,6-difluorophenyl)propyl-(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 70348112
ethyl 2-[[pentyl-(2-phenoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4685995

Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide?
The IUPAC name of 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide (CID 162167645) is 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide?
The canonical SMILES for 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide is CCOc1cc(OCC)cc(C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)CS(N)(=O)=O)cs2)c1.
What is the InChIKey of 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide?
The InChIKey is ZNISUBQNXOMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-3-34-21-13-20(14-22(15-21)35-4-2)26(31)29(12-8-11-19-9-6-5-7-10-19)16-25-28-23(17-36-25)24(30)18-37(27,32)33/h5-7,9-10,13-15,17H,3-4,8,11-12,16,18H2,1-2H3,(H2,27,32,33).
What are the key properties of 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide?
3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide has a molecular weight of 545.68 g/mol, XLogP of 3.69, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 162167645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).