(5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one

C23H27N3OS2 — CID 26333650

About (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one

(5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one (PubChem CID 26333650) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one.

Molecular Properties

• Compound Name: (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one
• PubChem CID: 26333650
• Molecular Formula: C23H27N3OS2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.16
• IUPAC Name: (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one
• SMILES: Cc1ccccc1CN1CC[C@H](N(C)Cc2csc(-c3cccs3)n2)CCC1=O
• InChI: InChI=1S/C23H27N3OS2/c1-17-6-3-4-7-18(17)14-26-12-11-20(9-10-22(26)27)25(2)15-19-16-29-23(24-19)21-8-5-13-28-21/h3-8,13,16,20H,9-12,14-15H2,1-2H3/t20-/m1/s1
• InChIKey: AOUKYHNZVXFZKW-HXUWFJFHSA-N
• XLogP: 5.19
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one?

The IUPAC name of (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one (CID 26333650) is (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one.

What is the SMILES notation for (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one?

The canonical SMILES for (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one is Cc1ccccc1CN1CC[C@H](N(C)Cc2csc(-c3cccs3)n2)CCC1=O.

What is the InChIKey of (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one?

The InChIKey is AOUKYHNZVXFZKW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-17-6-3-4-7-18(17)14-26-12-11-20(9-10-22(26)27)25(2)15-19-16-29-23(24-19)21-8-5-13-28-21/h3-8,13,16,20H,9-12,14-15H2,1-2H3/t20-/m1/s1.

What are the key properties of (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one?

(5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one has a molecular weight of 425.62 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one is sourced from PubChem (CID 26333650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).