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

C8H11F3N4S — CID 104977574

IUPAC2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESC[C@H]1CN(c2nnc(C(F)(F)F)s2)CCN1
InChIInChI=1S/C8H11F3N4S/c1-5-4-15(3-2-12-5)7-14-13-6(16-7)8(9,10)11/h5,12H,2-4H2,1H3/t5-/m0/s1
InChIKeyRXMOWFHYMLRVLQ-YFKPBYRVSA-N
MW252.26 g/mol
LogP1.36
Rot. Bonds1

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

2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 104977574) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID104977574
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC Name2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESC[C@H]1CN(c2nnc(C(F)(F)F)s2)CCN1
InChIInChI=1S/C8H11F3N4S/c1-5-4-15(3-2-12-5)7-14-13-6(16-7)8(9,10)11/h5,12H,2-4H2,1H3/t5-/m0/s1
InChIKeyRXMOWFHYMLRVLQ-YFKPBYRVSA-N
XLogP1.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 104977574) is 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is C[C@H]1CN(c2nnc(C(F)(F)F)s2)CCN1.
What is the InChIKey of 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is RXMOWFHYMLRVLQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F3N4S/c1-5-4-15(3-2-12-5)7-14-13-6(16-7)8(9,10)11/h5,12H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 252.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 104977574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).