2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide

C25H29FN4O6S2 — CID 56943619

IUPAC2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(N)(=O)=O)c(C)s2)c(F)c1
InChIInChI=1S/C25H29FN4O6S2/c1-3-36-18-11-12-19(20(26)14-18)23(31)25(33)30(13-7-10-17-8-5-4-6-9-17)15-21-28-22(16(2)37-21)24(32)29-38(27,34)35/h4-6,8-9,11-12,14,23,31H,3,7,10,13,15H2,1-2H3,(H,29,32)(H2,27,34,35)
InChIKeyYYGKZGOHXORHRV-UHFFFAOYSA-N
MW564.66 g/mol
LogP2.62
Rot. Bonds12

About 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide

2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide (PubChem CID 56943619) has the molecular formula C25H29FN4O6S2 and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
PubChem CID56943619
Molecular FormulaC25H29FN4O6S2
Molecular Weight564.66 g/mol
Exact Mass564.15
IUPAC Name2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(N)(=O)=O)c(C)s2)c(F)c1
InChIInChI=1S/C25H29FN4O6S2/c1-3-36-18-11-12-19(20(26)14-18)23(31)25(33)30(13-7-10-17-8-5-4-6-9-17)15-21-28-22(16(2)37-21)24(32)29-38(27,34)35/h4-6,8-9,11-12,14,23,31H,3,7,10,13,15H2,1-2H3,(H,29,32)(H2,27,34,35)
InChIKeyYYGKZGOHXORHRV-UHFFFAOYSA-N
XLogP2.62
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960929
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
(R)-2-((2-(2-Fluoro-4-methoxyphenyl)-2-hydroxy-N-(3-phenylpropyl)acetamido)methyl)-5-methyl-N-(methylsulfonyl)thiazole-4-carboxamide
CID 56943915
N-ethyl-N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11848490
N-[[1-[(4-fluorophenoxy)methyl]cyclopropyl]methyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11959747
N-cyclobutyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11959843
N-cyclopropyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11959946
N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960848
N-[3-(4-fluorophenoxy)propyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960928
N-(cyclobutylmethyl)-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960930
N-(cyclopropylmethyl)-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960931

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide (CID 56943619) is 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide is CCOc1ccc(C(O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(N)(=O)=O)c(C)s2)c(F)c1.
What is the InChIKey of 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?
The InChIKey is YYGKZGOHXORHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O6S2/c1-3-36-18-11-12-19(20(26)14-18)23(31)25(33)30(13-7-10-17-8-5-4-6-9-17)15-21-28-22(16(2)37-21)24(32)29-38(27,34)35/h4-6,8-9,11-12,14,23,31H,3,7,10,13,15H2,1-2H3,(H,29,32)(H2,27,34,35).
What are the key properties of 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide?
2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56943619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).