1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C25H27N3O2S — CID 110230064

About 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230064) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 110230064
• Molecular Formula: C25H27N3O2S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.18
• IUPAC Name: 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccccc3-c3ccncc3)C2)cs1
• InChI: InChI=1S/C25H27N3O2S/c1-17(2)23-14-21(16-31-23)25(30)28-12-11-27-24(29)20(15-28)13-19-5-3-4-6-22(19)18-7-9-26-10-8-18/h3-10,14,16-17,20H,11-13,15H2,1-2H3,(H,27,29)
• InChIKey: FNCQWVOOOPCYEU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230064) is 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccccc3-c3ccncc3)C2)cs1.

What is the InChIKey of 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is FNCQWVOOOPCYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17(2)23-14-21(16-31-23)25(30)28-12-11-27-24(29)20(15-28)13-19-5-3-4-6-22(19)18-7-9-26-10-8-18/h3-10,14,16-17,20H,11-13,15H2,1-2H3,(H,27,29).

What are the key properties of 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?

1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 433.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).