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

C36H46N4O2S2 — CID 138481496

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

3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide (PubChem CID 138481496) has the molecular formula C36H46N4O2S2 and a molecular weight of 630.92 g/mol. Its IUPAC name is 3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
• PubChem CID: 138481496
• Molecular Formula: C36H46N4O2S2
• Molecular Weight: 630.92 g/mol
• Exact Mass: 630.31
• IUPAC Name: 3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)CC(C)C)s4)cc3)cc2)s1)C(=O)CC(C)C
• InChI: InChI=1S/C36H46N4O2S2/c1-7-17-39(35(41)19-25(3)4)23-33-37-21-31(43-33)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-22-38-34(44-32)24-40(18-8-2)36(42)20-26(5)6/h9-16,21-22,25-26H,7-8,17-20,23-24H2,1-6H3
• InChIKey: MEPFMGUYEFUGCR-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.92
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide (CID 138481496) is 3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide.

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

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

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

The InChIKey is MEPFMGUYEFUGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O2S2/c1-7-17-39(35(41)19-25(3)4)23-33-37-21-31(43-33)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-22-38-34(44-32)24-40(18-8-2)36(42)20-26(5)6/h9-16,21-22,25-26H,7-8,17-20,23-24H2,1-6H3.

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

3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide has a molecular weight of 630.92 g/mol, XLogP of 9.17, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[[5-[4-[4-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylbutanamide is sourced from PubChem (CID 138481496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).