2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone

C13H19F3N4OS — CID 133429704

IUPAC2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(C)c1nsc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C13H19F3N4OS/c1-8(2)10-18-12(22-19-10)17-7-9-3-5-20(6-4-9)11(21)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyHRJMGYVMCCQSRB-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.87
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 133429704) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID133429704
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(C)c1nsc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C13H19F3N4OS/c1-8(2)10-18-12(22-19-10)17-7-9-3-5-20(6-4-9)11(21)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyHRJMGYVMCCQSRB-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46984917
3-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46986528
Cyclopentyl-[4-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]piperazin-1-yl]methanone
CID 84585889
N-(3-Methyl-1,2,4-thiadiazol-5-YL)piperidine-4-carboxamide
CID 91636200
(3S)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]piperidine-1-carboxamide
CID 97823064
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
2,2,2-trifluoro-N-[2-methyl-3-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]propyl]acetamide
CID 174154467
4,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46998569
N-[2-(4-methylpiperidin-1-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304809
N-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304869
1-Piperidin-1-yl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 107305102
1-Piperidin-1-yl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 107305110

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone (CID 133429704) is 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone is CC(C)c1nsc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is HRJMGYVMCCQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c1-8(2)10-18-12(22-19-10)17-7-9-3-5-20(6-4-9)11(21)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 336.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 133429704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).