1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C13H17F3N4OS — CID 133429696

IUPAC1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CNc2nc(C3CC3)ns2)CC1)C(F)(F)F
InChIInChI=1S/C13H17F3N4OS/c14-13(15,16)11(21)20-5-3-8(4-6-20)7-17-12-18-10(19-22-12)9-1-2-9/h8-9H,1-7H2,(H,17,18,19)
InChIKeyVLXNHXUPSZGJGY-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133429696) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133429696
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CNc2nc(C3CC3)ns2)CC1)C(F)(F)F
InChIInChI=1S/C13H17F3N4OS/c14-13(15,16)11(21)20-5-3-8(4-6-20)7-17-12-18-10(19-22-12)9-1-2-9/h8-9H,1-7H2,(H,17,18,19)
InChIKeyVLXNHXUPSZGJGY-UHFFFAOYSA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46984917
N-[2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethyl]cyclobutanecarboxamide
CID 75377037
3-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)amino]piperidine-1-carboxamide
CID 75520974
2,2,2-trifluoro-N-[2-methyl-3-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]propyl]acetamide
CID 174154467
1-Piperidin-1-yl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 107305102
1-Piperidin-1-yl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 107305117
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 121567225
2,2,2-Trifluoro-1-[4-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone
CID 133429695
2,2,2-Trifluoro-1-[4-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]ethanone
CID 133429704
1-[4-[[(3-Ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 133429708
1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133484623
2,2,2-Trifluoro-1-[4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]piperidin-1-yl]ethanone
CID 133485949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133429696) is 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(CNc2nc(C3CC3)ns2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is VLXNHXUPSZGJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c14-13(15,16)11(21)20-5-3-8(4-6-20)7-17-12-18-10(19-22-12)9-1-2-9/h8-9H,1-7H2,(H,17,18,19).
What are the key properties of 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 334.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133429696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).