1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

C24H28N4O2S — CID 110230038

IUPAC1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cn(C)cn2)CC(Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C24H28N4O2S/c1-3-10-27-11-12-28(24(30)21-16-26(2)17-25-21)15-20(23(27)29)14-18-6-8-19(9-7-18)22-5-4-13-31-22/h4-9,13,16-17,20H,3,10-12,14-15H2,1-2H3
InChIKeyNFQPICJJFZZQTH-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.70
Rot. Bonds6

About 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one

1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230038) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230038
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2cn(C)cn2)CC(Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C24H28N4O2S/c1-3-10-27-11-12-28(24(30)21-16-26(2)17-25-21)15-20(23(27)29)14-18-6-8-19(9-7-18)22-5-4-13-31-22/h4-9,13,16-17,20H,3,10-12,14-15H2,1-2H3
InChIKeyNFQPICJJFZZQTH-UHFFFAOYSA-N
XLogP3.70
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230038) is 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2cn(C)cn2)CC(Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is NFQPICJJFZZQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-10-27-11-12-28(24(30)21-16-26(2)17-25-21)15-20(23(27)29)14-18-6-8-19(9-7-18)22-5-4-13-31-22/h4-9,13,16-17,20H,3,10-12,14-15H2,1-2H3.
What are the key properties of 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 436.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).