4-thiophen-2-yl-1,4-diazepan-5-one

C9H12N2OS — CID 115100478

IUPAC4-thiophen-2-yl-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1cccs1
InChIInChI=1S/C9H12N2OS/c12-8-3-4-10-5-6-11(8)9-2-1-7-13-9/h1-2,7,10H,3-6H2
InChIKeyBSRQVCBJKHAWLI-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.07
Rot. Bonds1

About 4-thiophen-2-yl-1,4-diazepan-5-one

4-thiophen-2-yl-1,4-diazepan-5-one (PubChem CID 115100478) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 4-thiophen-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-thiophen-2-yl-1,4-diazepan-5-one
PubChem CID115100478
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name4-thiophen-2-yl-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1cccs1
InChIInChI=1S/C9H12N2OS/c12-8-3-4-10-5-6-11(8)9-2-1-7-13-9/h1-2,7,10H,3-6H2
InChIKeyBSRQVCBJKHAWLI-UHFFFAOYSA-N
XLogP1.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-thiophen-2-yl-1,4-diazepan-5-one (CID 115100478) is 4-thiophen-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-thiophen-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-thiophen-2-yl-1,4-diazepan-5-one is O=C1CCNCCN1c1cccs1.
What is the InChIKey of 4-thiophen-2-yl-1,4-diazepan-5-one?
The InChIKey is BSRQVCBJKHAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c12-8-3-4-10-5-6-11(8)9-2-1-7-13-9/h1-2,7,10H,3-6H2.
What are the key properties of 4-thiophen-2-yl-1,4-diazepan-5-one?
4-thiophen-2-yl-1,4-diazepan-5-one has a molecular weight of 196.28 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 115100478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).