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

C11H15N5OS2 — CID 82424846

IUPAC5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCN1CCN(Cc2ncc(-c3n[nH]c(=S)o3)s2)CC1
InChIInChI=1S/C11H15N5OS2/c1-15-2-4-16(5-3-15)7-9-12-6-8(19-9)10-13-14-11(18)17-10/h6H,2-5,7H2,1H3,(H,14,18)
InChIKeyHWJCBLDNTUMMOA-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.60
Rot. Bonds3

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

5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82424846) has the molecular formula C11H15N5OS2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82424846
Molecular FormulaC11H15N5OS2
Molecular Weight297.41 g/mol
Exact Mass297.07
IUPAC Name5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCN1CCN(Cc2ncc(-c3n[nH]c(=S)o3)s2)CC1
InChIInChI=1S/C11H15N5OS2/c1-15-2-4-16(5-3-15)7-9-12-6-8(19-9)10-13-14-11(18)17-10/h6H,2-5,7H2,1H3,(H,14,18)
InChIKeyHWJCBLDNTUMMOA-UHFFFAOYSA-N
XLogP1.60
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
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-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82424846) is 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CN1CCN(Cc2ncc(-c3n[nH]c(=S)o3)s2)CC1.
What is the InChIKey of 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HWJCBLDNTUMMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS2/c1-15-2-4-16(5-3-15)7-9-12-6-8(19-9)10-13-14-11(18)17-10/h6H,2-5,7H2,1H3,(H,14,18).
What are the key properties of 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 297.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82424846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).