2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine

C11H18F3N5S — CID 114449498

IUPAC2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine
SMILESCC(CN)CN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H18F3N5S/c1-8(6-15)7-18-2-4-19(5-3-18)10-17-16-9(20-10)11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyUVHQYGZPWCXZOA-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.27
Rot. Bonds4

About 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine

2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine (PubChem CID 114449498) has the molecular formula C11H18F3N5S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine
PubChem CID114449498
Molecular FormulaC11H18F3N5S
Molecular Weight309.36 g/mol
Exact Mass309.12
IUPAC Name2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine
SMILESCC(CN)CN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H18F3N5S/c1-8(6-15)7-18-2-4-19(5-3-18)10-17-16-9(20-10)11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyUVHQYGZPWCXZOA-UHFFFAOYSA-N
XLogP1.27
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine (CID 114449498) is 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine is CC(CN)CN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine?
The InChIKey is UVHQYGZPWCXZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5S/c1-8(6-15)7-18-2-4-19(5-3-18)10-17-16-9(20-10)11(12,13)14/h8H,2-7,15H2,1H3.
What are the key properties of 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine?
2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine has a molecular weight of 309.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 114449498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).