3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione

C13H19N3O3S — CID 106383673

IUPAC3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O
InChIInChI=1S/C13H19N3O3S/c1-3-8(2)11-12(18)16(5-4-10(17)15-11)6-9-7-20-13(19)14-9/h7-8,11H,3-6H2,1-2H3,(H,14,19)(H,15,17)
InChIKeyIPFFQERZPBCPBP-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.70
Rot. Bonds4

About 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione

3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 106383673) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
PubChem CID106383673
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O
InChIInChI=1S/C13H19N3O3S/c1-3-8(2)11-12(18)16(5-4-10(17)15-11)6-9-7-20-13(19)14-9/h7-8,11H,3-6H2,1-2H3,(H,14,19)(H,15,17)
InChIKeyIPFFQERZPBCPBP-UHFFFAOYSA-N
XLogP0.70
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione (CID 106383673) is 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is IPFFQERZPBCPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-8(2)11-12(18)16(5-4-10(17)15-11)6-9-7-20-13(19)14-9/h7-8,11H,3-6H2,1-2H3,(H,14,19)(H,15,17).
What are the key properties of 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 297.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106383673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).