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

C12H19F3N4S — CID 107305333

IUPACN-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H19F3N4S/c1-8(2)16-6-9-4-3-5-19(7-9)11-17-10(18-20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyBKCGYSYRUAYCBV-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.77
Rot. Bonds4

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

N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine (PubChem CID 107305333) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine
PubChem CID107305333
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H19F3N4S/c1-8(2)16-6-9-4-3-5-19(7-9)11-17-10(18-20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyBKCGYSYRUAYCBV-UHFFFAOYSA-N
XLogP2.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine (CID 107305333) is N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine?
The InChIKey is BKCGYSYRUAYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-8(2)16-6-9-4-3-5-19(7-9)11-17-10(18-20-11)12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine?
N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine has a molecular weight of 308.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 107305333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).