1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C34H43N3O5S — CID 58740388

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 58740388) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• PubChem CID: 58740388
• Molecular Formula: C34H43N3O5S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.29
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
• SMILES: CCCCC(CC)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CCc2ccc(OC)c(OC)c2)c1C
• InChI: InChI=1S/C34H43N3O5S/c1-7-9-10-25(8-2)35-34(38)28-20-30(29-22-43-33(36-29)21-42-27-14-12-26(39-4)13-15-27)37(23(28)3)18-17-24-11-16-31(40-5)32(19-24)41-6/h11-16,19-20,22,25H,7-10,17-18,21H2,1-6H3,(H,35,38)
• InChIKey: IVLNSPHJQXXPSZ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 58740388) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCCCC(CC)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CCc2ccc(OC)c(OC)c2)c1C.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

The InChIKey is IVLNSPHJQXXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-7-9-10-25(8-2)35-34(38)28-20-30(29-22-43-33(36-29)21-42-27-14-12-26(39-4)13-15-27)37(23(28)3)18-17-24-11-16-31(40-5)32(19-24)41-6/h11-16,19-20,22,25H,7-10,17-18,21H2,1-6H3,(H,35,38).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 605.80 g/mol, XLogP of 7.47, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58740388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).