1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C24H26N4O2S — CID 110230047

IUPAC1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccn(C)n2)CC(Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C24H26N4O2S/c1-3-11-27-13-14-28(24(30)21-10-12-26(2)25-21)17-20(23(27)29)16-18-6-8-19(9-7-18)22-5-4-15-31-22/h3-10,12,15,20H,1,11,13-14,16-17H2,2H3
InChIKeyBIVWYWDDCXVKEY-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.48
Rot. Bonds6

About 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230047) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230047
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccn(C)n2)CC(Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C24H26N4O2S/c1-3-11-27-13-14-28(24(30)21-10-12-26(2)25-21)17-20(23(27)29)16-18-6-8-19(9-7-18)22-5-4-15-31-22/h3-10,12,15,20H,1,11,13-14,16-17H2,2H3
InChIKeyBIVWYWDDCXVKEY-UHFFFAOYSA-N
XLogP3.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
(6R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136774828
1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230038
(6S)-4-propyl-1-(pyridine-4-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587068
(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587074
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591379
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405
1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230007
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124941626

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230047) is 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ccn(C)n2)CC(Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is BIVWYWDDCXVKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-3-11-27-13-14-28(24(30)21-10-12-26(2)25-21)17-20(23(27)29)16-18-6-8-19(9-7-18)22-5-4-15-31-22/h3-10,12,15,20H,1,11,13-14,16-17H2,2H3.
What are the key properties of 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 434.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).