N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide

C31H38N4OS2 — CID 138481612

About N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide

N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide (PubChem CID 138481612) has the molecular formula C31H38N4OS2 and a molecular weight of 546.81 g/mol. Its IUPAC name is N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide.

Molecular Properties

• Compound Name: N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
• PubChem CID: 138481612
• Molecular Formula: C31H38N4OS2
• Molecular Weight: 546.81 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
• SMILES: CCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C)CCC)s4)cc3)cc2)s1
• InChI: InChI=1S/C31H38N4OS2/c1-5-8-31(36)35(18-7-3)22-30-33-20-28(38-30)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27-19-32-29(37-27)21-34(4)17-6-2/h9-16,19-20H,5-8,17-18,21-22H2,1-4H3
• InChIKey: SYJROUAGBHWTFX-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 49.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.81
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?

The IUPAC name of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide (CID 138481612) is N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide.

What is the SMILES notation for N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?

The canonical SMILES for N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide is CCCC(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C)CCC)s4)cc3)cc2)s1.

What is the InChIKey of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?

The InChIKey is SYJROUAGBHWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4OS2/c1-5-8-31(36)35(18-7-3)22-30-33-20-28(38-30)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27-19-32-29(37-27)21-34(4)17-6-2/h9-16,19-20H,5-8,17-18,21-22H2,1-4H3.

What are the key properties of N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide?

N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide has a molecular weight of 546.81 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide is sourced from PubChem (CID 138481612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).