2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole

C11H13F3N6S — CID 136510163

IUPAC2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole
SMILESCN1CCN(c2nnc(-c3ncc(C(F)(F)F)[nH]3)s2)CC1
InChIInChI=1S/C11H13F3N6S/c1-19-2-4-20(5-3-19)10-18-17-9(21-10)8-15-6-7(16-8)11(12,13)14/h6H,2-5H2,1H3,(H,15,16)
InChIKeyBGMRFTBTSOCIFF-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole

2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole (PubChem CID 136510163) has the molecular formula C11H13F3N6S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole
PubChem CID136510163
Molecular FormulaC11H13F3N6S
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole
SMILESCN1CCN(c2nnc(-c3ncc(C(F)(F)F)[nH]3)s2)CC1
InChIInChI=1S/C11H13F3N6S/c1-19-2-4-20(5-3-19)10-18-17-9(21-10)8-15-6-7(16-8)11(12,13)14/h6H,2-5H2,1H3,(H,15,16)
InChIKeyBGMRFTBTSOCIFF-UHFFFAOYSA-N
XLogP1.70
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole (CID 136510163) is 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole is CN1CCN(c2nnc(-c3ncc(C(F)(F)F)[nH]3)s2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole?
The InChIKey is BGMRFTBTSOCIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S/c1-19-2-4-20(5-3-19)10-18-17-9(21-10)8-15-6-7(16-8)11(12,13)14/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole?
2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole has a molecular weight of 318.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 136510163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).