3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide

C26H33N3O3S — CID 108725381

About 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide

3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide (PubChem CID 108725381) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide
• PubChem CID: 108725381
• Molecular Formula: C26H33N3O3S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.22
• IUPAC Name: 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide
• SMILES: CCCCN(C)CCC(=O)NCc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
• InChI: InChI=1S/C26H33N3O3S/c1-5-6-14-29(2)15-13-25(30)27-17-19-7-9-20(10-8-19)26-28-22(18-33-26)21-11-12-23(31-3)24(16-21)32-4/h7-12,16,18H,5-6,13-15,17H2,1-4H3,(H,27,30)
• InChIKey: WDLNPLXNKWIQDX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide?

The IUPAC name of 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide (CID 108725381) is 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide.

What is the SMILES notation for 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide?

The canonical SMILES for 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide is CCCCN(C)CCC(=O)NCc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1.

What is the InChIKey of 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide?

The InChIKey is WDLNPLXNKWIQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-5-6-14-29(2)15-13-25(30)27-17-19-7-9-20(10-8-19)26-28-22(18-33-26)21-11-12-23(31-3)24(16-21)32-4/h7-12,16,18H,5-6,13-15,17H2,1-4H3,(H,27,30).

What are the key properties of 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide?

3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide has a molecular weight of 467.64 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl(methyl)amino]-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 108725381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).