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

C12H17N3O3S — CID 106383675

IUPAC1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O
InChIInChI=1S/C12H17N3O3S/c1-2-3-9-11(17)15(5-4-10(16)14-9)6-8-7-19-12(18)13-8/h7,9H,2-6H2,1H3,(H,13,18)(H,14,16)
InChIKeyKVKOSPBBDOBXNY-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.45
Rot. Bonds4

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

1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 106383675) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione
PubChem CID106383675
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O
InChIInChI=1S/C12H17N3O3S/c1-2-3-9-11(17)15(5-4-10(16)14-9)6-8-7-19-12(18)13-8/h7,9H,2-6H2,1H3,(H,13,18)(H,14,16)
InChIKeyKVKOSPBBDOBXNY-UHFFFAOYSA-N
XLogP0.45
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione (CID 106383675) is 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O.
What is the InChIKey of 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is KVKOSPBBDOBXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-3-9-11(17)15(5-4-10(16)14-9)6-8-7-19-12(18)13-8/h7,9H,2-6H2,1H3,(H,13,18)(H,14,16).
What are the key properties of 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione?
1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 283.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106383675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).