5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide

C21H24ClN3O2S — CID 134082023

About 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide (PubChem CID 134082023) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
• PubChem CID: 134082023
• Molecular Formula: C21H24ClN3O2S
• Molecular Weight: 417.96 g/mol
• Exact Mass: 417.13
• IUPAC Name: 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
• SMILES: Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCC(C)C
• InChI: InChI=1S/C21H24ClN3O2S/c1-13(2)8-9-25-14(3)15(21(23)26)10-18(25)17-12-28-20(24-17)11-27-19-7-5-4-6-16(19)22/h4-7,10,12-13H,8-9,11H2,1-3H3,(H2,23,26)
• InChIKey: IHGWTIRBKYDRST-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 70.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.96
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide (CID 134082023) is 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(COc3ccccc3Cl)n2)n1CCC(C)C.

What is the InChIKey of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

The InChIKey is IHGWTIRBKYDRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-13(2)8-9-25-14(3)15(21(23)26)10-18(25)17-12-28-20(24-17)11-27-19-7-5-4-6-16(19)22/h4-7,10,12-13H,8-9,11H2,1-3H3,(H2,23,26).

What are the key properties of 5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide?

5-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide has a molecular weight of 417.96 g/mol, XLogP of 5.30, 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]-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide is sourced from PubChem (CID 134082023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).