2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide

C30H36FN3O6S2 — CID 56945064

IUPAC2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)nc1C(=O)NS(=O)(=O)CC(C)O
InChIInChI=1S/C30H36FN3O6S2/c1-21(35)20-42(38,39)33-28(36)27-22(2)41-26(32-27)19-34(17-6-9-23-7-4-3-5-8-23)29(37)30(14-15-30)24-10-12-25(13-11-24)40-18-16-31/h3-5,7-8,10-13,21,35H,6,9,14-20H2,1-2H3,(H,33,36)
InChIKeyGISQNGBNCZISTD-UHFFFAOYSA-N
MW617.77 g/mol
LogP3.93
Rot. Bonds15

About 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide

2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 56945064) has the molecular formula C30H36FN3O6S2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID56945064
Molecular FormulaC30H36FN3O6S2
Molecular Weight617.77 g/mol
Exact Mass617.20
IUPAC Name2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)nc1C(=O)NS(=O)(=O)CC(C)O
InChIInChI=1S/C30H36FN3O6S2/c1-21(35)20-42(38,39)33-28(36)27-22(2)41-26(32-27)19-34(17-6-9-23-7-4-3-5-8-23)29(37)30(14-15-30)24-10-12-25(13-11-24)40-18-16-31/h3-5,7-8,10-13,21,35H,6,9,14-20H2,1-2H3,(H,33,36)
InChIKeyGISQNGBNCZISTD-UHFFFAOYSA-N
XLogP3.93
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.77
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-cyclopropyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11959946
N-(cyclopropylmethyl)-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960931
N-(dimethylsulfamoyl)-2-[[[2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51352520
2-[[[2-(4-ethoxy-2-fluorophenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 56943619
2-[[3-(3-fluorophenyl)propyl-[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]methyl]-5-methyl-N-sulfamoyl-1,3-thiazole-4-carboxamide
CID 56943720
2-[[3-(2-fluorophenyl)propyl-[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 56943819
N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 56943916
2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-(methylsulfamoyl)-1,3-thiazole-4-carboxamide
CID 56943919
N-(dimethylsulfamoyl)-2-[[3-(4-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 56945068

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 56945064) is 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide is Cc1sc(CN(CCCc2ccccc2)C(=O)C2(c3ccc(OCCF)cc3)CC2)nc1C(=O)NS(=O)(=O)CC(C)O.
What is the InChIKey of 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is GISQNGBNCZISTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O6S2/c1-21(35)20-42(38,39)33-28(36)27-22(2)41-26(32-27)19-34(17-6-9-23-7-4-3-5-8-23)29(37)30(14-15-30)24-10-12-25(13-11-24)40-18-16-31/h3-5,7-8,10-13,21,35H,6,9,14-20H2,1-2H3,(H,33,36).
What are the key properties of 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide?
2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 3.93, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56945064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).