3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione

C13H19N3O2S — CID 64972630

IUPAC3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione
SMILESCCC(c1nccs1)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H19N3O2S/c1-4-9(11-14-6-8-19-11)16-7-5-10(17)15-13(2,3)12(16)18/h6,8-9H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyWHJGLTKGWYKWMG-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.72
Rot. Bonds3

About 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione

3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione (PubChem CID 64972630) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione
PubChem CID64972630
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione
SMILESCCC(c1nccs1)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H19N3O2S/c1-4-9(11-14-6-8-19-11)16-7-5-10(17)15-13(2,3)12(16)18/h6,8-9H,4-5,7H2,1-3H3,(H,15,17)
InChIKeyWHJGLTKGWYKWMG-UHFFFAOYSA-N
XLogP1.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione (CID 64972630) is 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione is CCC(c1nccs1)N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione?
The InChIKey is WHJGLTKGWYKWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-9(11-14-6-8-19-11)16-7-5-10(17)15-13(2,3)12(16)18/h6,8-9H,4-5,7H2,1-3H3,(H,15,17).
What are the key properties of 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione has a molecular weight of 281.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).