N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide

C25H33N3O3S — CID 3524683

About N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide

N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide (PubChem CID 3524683) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
• PubChem CID: 3524683
• Molecular Formula: C25H33N3O3S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.22
• IUPAC Name: N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CC(C)C)c1C
• InChI: InChI=1S/C25H33N3O3S/c1-7-17(4)26-25(29)21-12-23(28(18(21)5)13-16(2)3)22-15-32-24(27-22)14-31-20-10-8-19(30-6)9-11-20/h8-12,15-17H,7,13-14H2,1-6H3,(H,26,29)
• InChIKey: KVOHSSUBPXLOHV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide (CID 3524683) is N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide.

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

The canonical SMILES for N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(COc3ccc(OC)cc3)n2)n(CC(C)C)c1C.

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

The InChIKey is KVOHSSUBPXLOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-7-17(4)26-25(29)21-12-23(28(18(21)5)13-16(2)3)22-15-32-24(27-22)14-31-20-10-8-19(30-6)9-11-20/h8-12,15-17H,7,13-14H2,1-6H3,(H,26,29).

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

N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(2-methylpropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3524683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).