3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole

C12H17F2N3S — CID 130472470

IUPAC3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCC[C@@H]1[C@@H](c2nsc(N3CCCCC3)n2)C1(F)F
InChIInChI=1S/C12H17F2N3S/c1-2-8-9(12(8,13)14)10-15-11(18-16-10)17-6-4-3-5-7-17/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyQSVYMTWDEJXHKL-BDAKNGLRSA-N
MW273.35 g/mol
LogP3.29
Rot. Bonds3

About 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole

3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole (PubChem CID 130472470) has the molecular formula C12H17F2N3S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
PubChem CID130472470
Molecular FormulaC12H17F2N3S
Molecular Weight273.35 g/mol
Exact Mass273.11
IUPAC Name3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCC[C@@H]1[C@@H](c2nsc(N3CCCCC3)n2)C1(F)F
InChIInChI=1S/C12H17F2N3S/c1-2-8-9(12(8,13)14)10-15-11(18-16-10)17-6-4-3-5-7-17/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyQSVYMTWDEJXHKL-BDAKNGLRSA-N
XLogP3.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 137957308
3-(methoxymethyl)-5-[(3R)-3-(2,2,2-trifluoroethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 164635685
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
3-Methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 58792112
3-[(1S,3R)-2,2-difluoro-3-propan-2-ylcyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
CID 130466721
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)-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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole (CID 130472470) is 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole is CC[C@@H]1[C@@H](c2nsc(N3CCCCC3)n2)C1(F)F.
What is the InChIKey of 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The InChIKey is QSVYMTWDEJXHKL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17F2N3S/c1-2-8-9(12(8,13)14)10-15-11(18-16-10)17-6-4-3-5-7-17/h8-9H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole has a molecular weight of 273.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-ethyl-2,2-difluorocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 130472470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).