5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

C29H31Cl2N3O3S — CID 4204596

About 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (PubChem CID 4204596) has the molecular formula C29H31Cl2N3O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
• PubChem CID: 4204596
• Molecular Formula: C29H31Cl2N3O3S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 571.15
• IUPAC Name: 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
• SMILES: COc1ccc(CCn2c(-c3csc(COc4cc(Cl)cc(Cl)c4)n3)cc(C(=O)NCC(C)C)c2C)cc1
• InChI: InChI=1S/C29H31Cl2N3O3S/c1-18(2)15-32-29(35)25-14-27(34(19(25)3)10-9-20-5-7-23(36-4)8-6-20)26-17-38-28(33-26)16-37-24-12-21(30)11-22(31)13-24/h5-8,11-14,17-18H,9-10,15-16H2,1-4H3,(H,32,35)
• InChIKey: CECWAUWDLFGFCB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (CID 4204596) is 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is COc1ccc(CCn2c(-c3csc(COc4cc(Cl)cc(Cl)c4)n3)cc(C(=O)NCC(C)C)c2C)cc1.

What is the InChIKey of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?

The InChIKey is CECWAUWDLFGFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3S/c1-18(2)15-32-29(35)25-14-27(34(19(25)3)10-9-20-5-7-23(36-4)8-6-20)26-17-38-28(33-26)16-37-24-12-21(30)11-22(31)13-24/h5-8,11-14,17-18H,9-10,15-16H2,1-4H3,(H,32,35).

What are the key properties of 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?

5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 4204596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).