2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C26H27FN2O4S — CID 70348194

IUPAC2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N(CCCc3cccc(F)c3)Cc3nc(C(=O)O)c(C)s3)CC2)cc1
InChIInChI=1S/C26H27FN2O4S/c1-17-23(24(30)31)28-22(34-17)16-29(14-4-6-18-5-3-7-20(27)15-18)25(32)26(12-13-26)19-8-10-21(33-2)11-9-19/h3,5,7-11,15H,4,6,12-14,16H2,1-2H3,(H,30,31)
InChIKeyNUBTZWZTJZMUPS-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.99
Rot. Bonds10

About 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 70348194) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID70348194
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Name2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N(CCCc3cccc(F)c3)Cc3nc(C(=O)O)c(C)s3)CC2)cc1
InChIInChI=1S/C26H27FN2O4S/c1-17-23(24(30)31)28-22(34-17)16-29(14-4-6-18-5-3-7-20(27)15-18)25(32)26(12-13-26)19-8-10-21(33-2)11-9-19/h3,5,7-11,15H,4,6,12-14,16H2,1-2H3,(H,30,31)
InChIKeyNUBTZWZTJZMUPS-UHFFFAOYSA-N
XLogP4.99
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 70348194) is 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is COc1ccc(C2(C(=O)N(CCCc3cccc(F)c3)Cc3nc(C(=O)O)c(C)s3)CC2)cc1.
What is the InChIKey of 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is NUBTZWZTJZMUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-17-23(24(30)31)28-22(34-17)16-29(14-4-6-18-5-3-7-20(27)15-18)25(32)26(12-13-26)19-8-10-21(33-2)11-9-19/h3,5,7-11,15H,4,6,12-14,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)propyl-[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70348194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).