2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C25H28FN3O6S2 — CID 56943915

IUPAC2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc([C@@H](O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(C)(=O)=O)c(C)s2)c(F)c1
InChIInChI=1S/C25H28FN3O6S2/c1-16-22(24(31)28-37(3,33)34)27-21(36-16)15-29(13-7-10-17-8-5-4-6-9-17)25(32)23(30)19-12-11-18(35-2)14-20(19)26/h4-6,8-9,11-12,14,23,30H,7,10,13,15H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeySZZZOPPCCGSYDP-HSZRJFAPSA-N
MW549.65 g/mol
LogP2.98
Rot. Bonds11

About 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 56943915) has the molecular formula C25H28FN3O6S2 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID56943915
Molecular FormulaC25H28FN3O6S2
Molecular Weight549.65 g/mol
Exact Mass549.14
IUPAC Name2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc([C@@H](O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(C)(=O)=O)c(C)s2)c(F)c1
InChIInChI=1S/C25H28FN3O6S2/c1-16-22(24(31)28-37(3,33)34)27-21(36-16)15-29(13-7-10-17-8-5-4-6-9-17)25(32)23(30)19-12-11-18(35-2)14-20(19)26/h4-6,8-9,11-12,14,23,30H,7,10,13,15H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKeySZZZOPPCCGSYDP-HSZRJFAPSA-N
XLogP2.98
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[[[1-[4-(2-fluoroethoxy)phenyl]cyclopropanecarbonyl]-(3-phenylpropyl)amino]methyl]-N-(2-hydroxypropylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 56945064
N-(dimethylsulfamoyl)-2-[[3-(4-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 56945068
N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 67230233
N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 67231121
2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 67231576
N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 67231590

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 56943915) is 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is COc1ccc([C@@H](O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(C)(=O)=O)c(C)s2)c(F)c1.
What is the InChIKey of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is SZZZOPPCCGSYDP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28FN3O6S2/c1-16-22(24(31)28-37(3,33)34)27-21(36-16)15-29(13-7-10-17-8-5-4-6-9-17)25(32)23(30)19-12-11-18(35-2)14-20(19)26/h4-6,8-9,11-12,14,23,30H,7,10,13,15H2,1-3H3,(H,28,31)/t23-/m1/s1.
What are the key properties of 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56943915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).