1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione

C13H18N2O2S — CID 64966347

IUPAC1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
SMILESCCCC(c1cccs1)N1CCC(=O)NCC1=O
InChIInChI=1S/C13H18N2O2S/c1-2-4-10(11-5-3-8-18-11)15-7-6-12(16)14-9-13(15)17/h3,5,8,10H,2,4,6-7,9H2,1H3,(H,14,16)
InChIKeyYBRXZSWOLLWETR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.94
Rot. Bonds4

About 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione

1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione (PubChem CID 64966347) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
PubChem CID64966347
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
SMILESCCCC(c1cccs1)N1CCC(=O)NCC1=O
InChIInChI=1S/C13H18N2O2S/c1-2-4-10(11-5-3-8-18-11)15-7-6-12(16)14-9-13(15)17/h3,5,8,10H,2,4,6-7,9H2,1H3,(H,14,16)
InChIKeyYBRXZSWOLLWETR-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione (CID 64966347) is 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione is CCCC(c1cccs1)N1CCC(=O)NCC1=O.
What is the InChIKey of 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The InChIKey is YBRXZSWOLLWETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-4-10(11-5-3-8-18-11)15-7-6-12(16)14-9-13(15)17/h3,5,8,10H,2,4,6-7,9H2,1H3,(H,14,16).
What are the key properties of 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione has a molecular weight of 266.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).