5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C13H18N4OS2 — CID 82425034

IUPAC5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(CCc2ncc(-c3n[nH]c(=S)o3)s2)CC1
InChIInChI=1S/C13H18N4OS2/c1-9-2-5-17(6-3-9)7-4-11-14-8-10(20-11)12-15-16-13(19)18-12/h8-9H,2-7H2,1H3,(H,16,19)
InChIKeyCZFMDHVXHSHUJH-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.13
Rot. Bonds4

About 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82425034) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82425034
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC Name5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(CCc2ncc(-c3n[nH]c(=S)o3)s2)CC1
InChIInChI=1S/C13H18N4OS2/c1-9-2-5-17(6-3-9)7-4-11-14-8-10(20-11)12-15-16-13(19)18-12/h8-9H,2-7H2,1H3,(H,16,19)
InChIKeyCZFMDHVXHSHUJH-UHFFFAOYSA-N
XLogP3.13
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82425034) is 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CC1CCN(CCc2ncc(-c3n[nH]c(=S)o3)s2)CC1.
What is the InChIKey of 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CZFMDHVXHSHUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-9-2-5-17(6-3-9)7-4-11-14-8-10(20-11)12-15-16-13(19)18-12/h8-9H,2-7H2,1H3,(H,16,19).
What are the key properties of 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 310.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82425034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).