2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C19H24FN3S — CID 157492267

IUPAC2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESC[C@@H]1CC[C@@H](C)N(C(c2ccc(F)cc2)c2nnc(C3CC3)s2)C1
InChIInChI=1S/C19H24FN3S/c1-12-3-4-13(2)23(11-12)17(14-7-9-16(20)10-8-14)19-22-21-18(24-19)15-5-6-15/h7-10,12-13,15,17H,3-6,11H2,1-2H3/t12-,13-,17?/m1/s1
InChIKeyBXKNQMJRYMJQOZ-NURAXWSTSA-N
MW345.49 g/mol
LogP4.76
Rot. Bonds4

About 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 157492267) has the molecular formula C19H24FN3S and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID157492267
Molecular FormulaC19H24FN3S
Molecular Weight345.49 g/mol
Exact Mass345.17
IUPAC Name2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESC[C@@H]1CC[C@@H](C)N(C(c2ccc(F)cc2)c2nnc(C3CC3)s2)C1
InChIInChI=1S/C19H24FN3S/c1-12-3-4-13(2)23(11-12)17(14-7-9-16(20)10-8-14)19-22-21-18(24-19)15-5-6-15/h7-10,12-13,15,17H,3-6,11H2,1-2H3/t12-,13-,17?/m1/s1
InChIKeyBXKNQMJRYMJQOZ-NURAXWSTSA-N
XLogP4.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 157492267) is 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole is C[C@@H]1CC[C@@H](C)N(C(c2ccc(F)cc2)c2nnc(C3CC3)s2)C1.
What is the InChIKey of 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is BXKNQMJRYMJQOZ-NURAXWSTSA-N. The full InChI is InChI=1S/C19H24FN3S/c1-12-3-4-13(2)23(11-12)17(14-7-9-16(20)10-8-14)19-22-21-18(24-19)15-5-6-15/h7-10,12-13,15,17H,3-6,11H2,1-2H3/t12-,13-,17?/m1/s1.
What are the key properties of 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 345.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 157492267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).