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

C26H30FN3O6S2 — CID 56943916

IUPACN-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](O)c2ccc(OC)cc2F)sc1C
InChIInChI=1S/C26H30FN3O6S2/c1-4-38(34,35)29-25(32)23-17(2)37-22(28-23)16-30(14-8-11-18-9-6-5-7-10-18)26(33)24(31)20-13-12-19(36-3)15-21(20)27/h5-7,9-10,12-13,15,24,31H,4,8,11,14,16H2,1-3H3,(H,29,32)/t24-/m1/s1
InChIKeyUFMMGQUFQLVLKH-XMMPIXPASA-N
MW563.67 g/mol
LogP3.37
Rot. Bonds12

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

N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 56943916) has the molecular formula C26H30FN3O6S2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID56943916
Molecular FormulaC26H30FN3O6S2
Molecular Weight563.67 g/mol
Exact Mass563.16
IUPAC NameN-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](O)c2ccc(OC)cc2F)sc1C
InChIInChI=1S/C26H30FN3O6S2/c1-4-38(34,35)29-25(32)23-17(2)37-22(28-23)16-30(14-8-11-18-9-6-5-7-10-18)26(33)24(31)20-13-12-19(36-3)15-21(20)27/h5-7,9-10,12-13,15,24,31H,4,8,11,14,16H2,1-3H3,(H,29,32)/t24-/m1/s1
InChIKeyUFMMGQUFQLVLKH-XMMPIXPASA-N
XLogP3.37
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 53.37
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-(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
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
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
N-(cyclopropylmethyl)-5-(3,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 67394543
2-cyclopropyl-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 67395272

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide (CID 56943916) is N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is CCS(=O)(=O)NC(=O)c1nc(CN(CCCc2ccccc2)C(=O)[C@H](O)c2ccc(OC)cc2F)sc1C.
What is the InChIKey of N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is UFMMGQUFQLVLKH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30FN3O6S2/c1-4-38(34,35)29-25(32)23-17(2)37-22(28-23)16-30(14-8-11-18-9-6-5-7-10-18)26(33)24(31)20-13-12-19(36-3)15-21(20)27/h5-7,9-10,12-13,15,24,31H,4,8,11,14,16H2,1-3H3,(H,29,32)/t24-/m1/s1.
What are the key properties of N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide?
N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-2-[[[(2R)-2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56943916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).