5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide

C24H21ClFN3O2S — CID 134082025

IUPAC5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1ccc(F)cc1
InChIInChI=1S/C24H21ClFN3O2S/c1-15-18(24(27)30)12-21(29(15)11-10-16-6-8-17(26)9-7-16)20-14-32-23(28-20)13-31-22-5-3-2-4-19(22)25/h2-9,12,14H,10-11,13H2,1H3,(H2,27,30)
InChIKeyYLOAGWDKZXPRMV-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.63
Rot. Bonds8

About 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 134082025) has the molecular formula C24H21ClFN3O2S and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
PubChem CID134082025
Molecular FormulaC24H21ClFN3O2S
Molecular Weight469.97 g/mol
Exact Mass469.10
IUPAC Name5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1ccc(F)cc1
InChIInChI=1S/C24H21ClFN3O2S/c1-15-18(24(27)30)12-21(29(15)11-10-16-6-8-17(26)9-7-16)20-14-32-23(28-20)13-31-22-5-3-2-4-19(22)25/h2-9,12,14H,10-11,13H2,1H3,(H2,27,30)
InChIKeyYLOAGWDKZXPRMV-UHFFFAOYSA-N
XLogP5.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide (CID 134082025) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCc1ccc(F)cc1.
What is the InChIKey of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is YLOAGWDKZXPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S/c1-15-18(24(27)30)12-21(29(15)11-10-16-6-8-17(26)9-7-16)20-14-32-23(28-20)13-31-22-5-3-2-4-19(22)25/h2-9,12,14H,10-11,13H2,1H3,(H2,27,30).
What are the key properties of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide?
5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-fluorophenyl)ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 134082025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).