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

C25H27N3O2S — CID 110230064

IUPAC1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccccc3-c3ccncc3)C2)cs1
InChIInChI=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)
InChIKeyFNCQWVOOOPCYEU-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.36
Rot. Bonds5

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 Name1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230064
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name1-(5-propan-2-ylthiophene-3-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)c1cc(C(=O)N2CCNC(=O)C(Cc3ccccc3-c3ccncc3)C2)cs1
InChIInChI=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)
InChIKeyFNCQWVOOOPCYEU-UHFFFAOYSA-N
XLogP4.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).