3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one

C13H19F3N4OS — CID 139006309

IUPAC3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C13H19F3N4OS/c1-8(2)7-10(21)20-5-3-9(4-6-20)17-12-18-11(19-22-12)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyBRIQSLPTQWMBHM-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.01
Rot. Bonds4

About 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one (PubChem CID 139006309) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one
PubChem CID139006309
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(Nc2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C13H19F3N4OS/c1-8(2)7-10(21)20-5-3-9(4-6-20)17-12-18-11(19-22-12)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyBRIQSLPTQWMBHM-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one (CID 139006309) is 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(Nc2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one?
The InChIKey is BRIQSLPTQWMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-8(2)7-10(21)20-5-3-9(4-6-20)17-12-18-11(19-22-12)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one?
3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one has a molecular weight of 336.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 139006309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).