3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole

C13H19F2N3S — CID 130466721

IUPAC3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCC(C)[C@@H]1[C@@H](c2nsc(N3CCCCC3)n2)C1(F)F
InChIInChI=1S/C13H19F2N3S/c1-8(2)9-10(13(9,14)15)11-16-12(19-17-11)18-6-4-3-5-7-18/h8-10H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyGEFQCXLGFRMYMU-ZJUUUORDSA-N
MW287.38 g/mol
LogP3.53
Rot. Bonds3

About 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole

3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole (PubChem CID 130466721) has the molecular formula C13H19F2N3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
PubChem CID130466721
Molecular FormulaC13H19F2N3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCC(C)[C@@H]1[C@@H](c2nsc(N3CCCCC3)n2)C1(F)F
InChIInChI=1S/C13H19F2N3S/c1-8(2)9-10(13(9,14)15)11-16-12(19-17-11)18-6-4-3-5-7-18/h8-10H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyGEFQCXLGFRMYMU-ZJUUUORDSA-N
XLogP3.53
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole with MolForge

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Related Compounds

3-Methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 119099100
5-(2-Azabicyclo[4.1.0]heptan-2-yl)-3-ethyl-1,2,4-thiadiazole
CID 126810635
5-(6,6-Dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1,2,4-thiadiazole
CID 127365522
5-[(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 137957308
3-Methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 58792112
3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 130467094
3-[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 130467102
3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 130472470
3-[(1S)-2,2-difluoro-3-methylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 132216085
3-[(1S)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 132216086
5-cyclohexyl-3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-1,2,4-thiadiazole
CID 153448003
2,2-Difluoro-1-(5-piperidin-1-yl-1,2,4-thiadiazol-3-yl)-6-azaspiro[2.5]octane-6-sulfonamide
CID 155681990

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole (CID 130466721) is 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole is CC(C)[C@@H]1[C@@H](c2nsc(N3CCCCC3)n2)C1(F)F.
What is the InChIKey of 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The InChIKey is GEFQCXLGFRMYMU-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19F2N3S/c1-8(2)9-10(13(9,14)15)11-16-12(19-17-11)18-6-4-3-5-7-18/h8-10H,3-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole has a molecular weight of 287.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 130466721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).