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

C14H22N2O4S — CID 81041950

IUPAC3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C14H22N2O4S/c1-14(10-4-5-10)13(18)16(7-6-12(17)15-14)9-11-3-2-8-21(11,19)20/h10-11H,2-9H2,1H3,(H,15,17)
InChIKeyOCFZRTITGNILGE-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.08
Rot. Bonds3

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

3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 81041950) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID81041950
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C14H22N2O4S/c1-14(10-4-5-10)13(18)16(7-6-12(17)15-14)9-11-3-2-8-21(11,19)20/h10-11H,2-9H2,1H3,(H,15,17)
InChIKeyOCFZRTITGNILGE-UHFFFAOYSA-N
XLogP0.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80612068
3-cyclopropyl-1-(2-methoxyethyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64882056
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64883027
3-cyclopropyl-3-methyl-1-(1-methylcyclohexyl)-1,4-diazepane-2,5-dione
CID 64968236
3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 106383741
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
CID 64883611
1-(cyclopentylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64881833
3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404
1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione
CID 81040609
3-cyclopropyl-1-(1-ethoxypropan-2-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64967374
3-cyclopropyl-1-(1-methoxybutan-2-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64972797
3-[(1,1-dioxothiolan-2-yl)methyl]-5-propylimidazolidin-4-one
CID 83270521

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione (CID 81041950) is 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(CC2CCCS2(=O)=O)C1=O.
What is the InChIKey of 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is OCFZRTITGNILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(10-4-5-10)13(18)16(7-6-12(17)15-14)9-11-3-2-8-21(11,19)20/h10-11H,2-9H2,1H3,(H,15,17).
What are the key properties of 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 314.41 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81041950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).