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

C13H17N3O3S — CID 106383741

IUPAC3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O
InChIInChI=1S/C13H17N3O3S/c1-13(8-2-3-8)11(18)16(5-4-10(17)15-13)6-9-7-20-12(19)14-9/h7-8H,2-6H2,1H3,(H,14,19)(H,15,17)
InChIKeyWXRKCIIWRDSALC-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.45
Rot. Bonds3

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

3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 106383741) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
PubChem CID106383741
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O
InChIInChI=1S/C13H17N3O3S/c1-13(8-2-3-8)11(18)16(5-4-10(17)15-13)6-9-7-20-12(19)14-9/h7-8H,2-6H2,1H3,(H,14,19)(H,15,17)
InChIKeyWXRKCIIWRDSALC-UHFFFAOYSA-N
XLogP0.45
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione (CID 106383741) is 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(Cc2csc(=O)[nH]2)C1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is WXRKCIIWRDSALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(8-2-3-8)11(18)16(5-4-10(17)15-13)6-9-7-20-12(19)14-9/h7-8H,2-6H2,1H3,(H,14,19)(H,15,17).
What are the key properties of 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione?
3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 295.36 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106383741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).