1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one

C27H43N5O2S — CID 160777623

About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 160777623) has the molecular formula C27H43N5O2S and a molecular weight of 501.74 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
• PubChem CID: 160777623
• Molecular Formula: C27H43N5O2S
• Molecular Weight: 501.74 g/mol
• Exact Mass: 501.31
• IUPAC Name: 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
• SMILES: CNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCCN(Cc2cnc(C)s2)C1=O
• InChI: InChI=1S/C15H24N2O.C12H19N3OS/c1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18;1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h7-8,10,13,16H,4-6,9,11H2,1-3H3;7,11,13H,3-6,8H2,1-2H3
• InChIKey: SADSSIWAOMAERM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?

The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 160777623) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?

The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O.CNC1CCCCN(Cc2cnc(C)s2)C1=O.

What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?

The InChIKey is SADSSIWAOMAERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O.C12H19N3OS/c1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18;1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h7-8,10,13,16H,4-6,9,11H2,1-3H3;7,11,13H,3-6,8H2,1-2H3.

What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 501.74 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one;3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 160777623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).