5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C14H23N3O3S2 — CID 9193597

IUPAC5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(Cn2nc(C[C@@H]3CCS(=O)(=O)C3)oc2=S)CC1
InChIInChI=1S/C14H23N3O3S2/c1-11-2-5-16(6-3-11)10-17-14(21)20-13(15-17)8-12-4-7-22(18,19)9-12/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyNDQJVIVYRXKLNC-LBPRGKRZSA-N
MW345.49 g/mol
LogP1.87
Rot. Bonds4

About 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9193597) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9193597
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(Cn2nc(C[C@@H]3CCS(=O)(=O)C3)oc2=S)CC1
InChIInChI=1S/C14H23N3O3S2/c1-11-2-5-16(6-3-11)10-17-14(21)20-13(15-17)8-12-4-7-22(18,19)9-12/h11-12H,2-10H2,1H3/t12-/m0/s1
InChIKeyNDQJVIVYRXKLNC-LBPRGKRZSA-N
XLogP1.87
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 9193597) is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is CC1CCN(Cn2nc(C[C@@H]3CCS(=O)(=O)C3)oc2=S)CC1.
What is the InChIKey of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NDQJVIVYRXKLNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-11-2-5-16(6-3-11)10-17-14(21)20-13(15-17)8-12-4-7-22(18,19)9-12/h11-12H,2-10H2,1H3/t12-/m0/s1.
What are the key properties of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 345.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9193597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).