2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone

C15H24N4OS — CID 56899898

IUPAC2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
SMILESO=C(CSCCN1CCCC1)N1CCCn2cncc2C1
InChIInChI=1S/C15H24N4OS/c20-15(12-21-9-8-17-4-1-2-5-17)18-6-3-7-19-13-16-10-14(19)11-18/h10,13H,1-9,11-12H2
InChIKeyCFSGLJMGOGXJBQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.44
Rot. Bonds5

About 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone

2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone (PubChem CID 56899898) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
PubChem CID56899898
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone
SMILESO=C(CSCCN1CCCC1)N1CCCn2cncc2C1
InChIInChI=1S/C15H24N4OS/c20-15(12-21-9-8-17-4-1-2-5-17)18-6-3-7-19-13-16-10-14(19)11-18/h10,13H,1-9,11-12H2
InChIKeyCFSGLJMGOGXJBQ-UHFFFAOYSA-N
XLogP1.44
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone (CID 56899898) is 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone is O=C(CSCCN1CCCC1)N1CCCn2cncc2C1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
The InChIKey is CFSGLJMGOGXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c20-15(12-21-9-8-17-4-1-2-5-17)18-6-3-7-19-13-16-10-14(19)11-18/h10,13H,1-9,11-12H2.
What are the key properties of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone?
2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone has a molecular weight of 308.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethylsulfanyl)-1-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl)ethanone is sourced from PubChem (CID 56899898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).