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

C19H26FN3S — CID 159479103

IUPAC2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)CC[C@H]2C)s1
InChIInChI=1S/C19H26FN3S/c1-12(2)18-21-22-19(24-18)17(15-7-9-16(20)10-8-15)23-11-13(3)5-6-14(23)4/h7-10,12-14,17H,5-6,11H2,1-4H3/t13-,14-,17?/m1/s1
InChIKeyLWTQZTIBDICNSN-LJNCCCJHSA-N
MW347.50 g/mol
LogP5.01
Rot. Bonds4

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

2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 159479103) has the molecular formula C19H26FN3S and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID159479103
Molecular FormulaC19H26FN3S
Molecular Weight347.50 g/mol
Exact Mass347.18
IUPAC Name2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)CC[C@H]2C)s1
InChIInChI=1S/C19H26FN3S/c1-12(2)18-21-22-19(24-18)17(15-7-9-16(20)10-8-15)23-11-13(3)5-6-14(23)4/h7-10,12-14,17H,5-6,11H2,1-4H3/t13-,14-,17?/m1/s1
InChIKeyLWTQZTIBDICNSN-LJNCCCJHSA-N
XLogP5.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 159479103) is 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)CC[C@H]2C)s1.
What is the InChIKey of 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is LWTQZTIBDICNSN-LJNCCCJHSA-N. The full InChI is InChI=1S/C19H26FN3S/c1-12(2)18-21-22-19(24-18)17(15-7-9-16(20)10-8-15)23-11-13(3)5-6-14(23)4/h7-10,12-14,17H,5-6,11H2,1-4H3/t13-,14-,17?/m1/s1.
What are the key properties of 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 347.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 159479103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).