2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole

C13H21F3N4S — CID 133431648

IUPAC2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(C(C)(C)C)s2)CCN1CC(F)(F)F
InChIInChI=1S/C13H21F3N4S/c1-9-7-19(5-6-20(9)8-13(14,15)16)11-18-17-10(21-11)12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyVOFUFTCELHDZEP-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.91
Rot. Bonds2

About 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 133431648) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID133431648
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(C(C)(C)C)s2)CCN1CC(F)(F)F
InChIInChI=1S/C13H21F3N4S/c1-9-7-19(5-6-20(9)8-13(14,15)16)11-18-17-10(21-11)12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyVOFUFTCELHDZEP-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 133431648) is 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole is CC1CN(c2nnc(C(C)(C)C)s2)CCN1CC(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is VOFUFTCELHDZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-9-7-19(5-6-20(9)8-13(14,15)16)11-18-17-10(21-11)12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 322.40 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133431648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).