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

C10H12F2IN3S — CID 130467094

IUPAC3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESFC1(F)[C@H](I)[C@H]1c1nsc(N2CCCCC2)n1
InChIInChI=1S/C10H12F2IN3S/c11-10(12)6(7(10)13)8-14-9(17-15-8)16-4-2-1-3-5-16/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyGCFMTBCGKYKQFY-NKWVEPMBSA-N
MW371.19 g/mol
LogP3.06
Rot. Bonds2

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

3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole (PubChem CID 130467094) has the molecular formula C10H12F2IN3S and a molecular weight of 371.19 g/mol. Its IUPAC name is 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
PubChem CID130467094
Molecular FormulaC10H12F2IN3S
Molecular Weight371.19 g/mol
Exact Mass370.98
IUPAC Name3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESFC1(F)[C@H](I)[C@H]1c1nsc(N2CCCCC2)n1
InChIInChI=1S/C10H12F2IN3S/c11-10(12)6(7(10)13)8-14-9(17-15-8)16-4-2-1-3-5-16/h6-7H,1-5H2/t6-,7+/m0/s1
InChIKeyGCFMTBCGKYKQFY-NKWVEPMBSA-N
XLogP3.06
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 119099100
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-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
3-Cyclopropyl-5-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
CID 75437319
3-cyclopropyl-5-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
CID 97330538
3-cyclopropyl-5-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-1,2,4-thiadiazole
CID 97330539
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboximidamide
CID 107304633
3-Methyl-5-(4-(trifluoromethyl)piperidin-1-yl)-1,2,4-thiadiazole hydrochloride
CID 119099099

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole (CID 130467094) is 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole is FC1(F)[C@H](I)[C@H]1c1nsc(N2CCCCC2)n1.
What is the InChIKey of 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
The InChIKey is GCFMTBCGKYKQFY-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H12F2IN3S/c11-10(12)6(7(10)13)8-14-9(17-15-8)16-4-2-1-3-5-16/h6-7H,1-5H2/t6-,7+/m0/s1.
What are the key properties of 3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole?
3-[(1S,3R)-2,2-difluoro-3-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole has a molecular weight of 371.19 g/mol, XLogP of 3.06, 2 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-iodocyclopropyl]-5-piperidin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 130467094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).