3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione

C15H22N2O2S — CID 64966335

IUPAC3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
SMILESCCCC(c1cccs1)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C15H22N2O2S/c1-4-6-11(12-7-5-10-20-12)17-9-8-13(18)16-15(2,3)14(17)19/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,16,18)
InChIKeyWBGDGVDQOIVXAI-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.72
Rot. Bonds4

About 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione (PubChem CID 64966335) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
PubChem CID64966335
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
SMILESCCCC(c1cccs1)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C15H22N2O2S/c1-4-6-11(12-7-5-10-20-12)17-9-8-13(18)16-15(2,3)14(17)19/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,16,18)
InChIKeyWBGDGVDQOIVXAI-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione (CID 64966335) is 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione is CCCC(c1cccs1)N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The InChIKey is WBGDGVDQOIVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-6-11(12-7-5-10-20-12)17-9-8-13(18)16-15(2,3)14(17)19/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,16,18).
What are the key properties of 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).