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

C18H25FN4S — CID 146466842

IUPAC2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)NC[C@H]2C)s1
InChIInChI=1S/C18H25FN4S/c1-11(2)17-21-22-18(24-17)16(14-5-7-15(19)8-6-14)23-10-12(3)20-9-13(23)4/h5-8,11-13,16,20H,9-10H2,1-4H3/t12-,13+,16?/m0/s1
InChIKeyANJZBXVFXNBQDW-FTLRAWMYSA-N
MW348.49 g/mol
LogP3.57
Rot. Bonds4

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

2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 146466842) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID146466842
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C(c2ccc(F)cc2)N2C[C@H](C)NC[C@H]2C)s1
InChIInChI=1S/C18H25FN4S/c1-11(2)17-21-22-18(24-17)16(14-5-7-15(19)8-6-14)23-10-12(3)20-9-13(23)4/h5-8,11-13,16,20H,9-10H2,1-4H3/t12-,13+,16?/m0/s1
InChIKeyANJZBXVFXNBQDW-FTLRAWMYSA-N
XLogP3.57
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole (CID 146466842) is 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(2R,5S)-2,5-dimethylpiperazin-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)NC[C@H]2C)s1.
What is the InChIKey of 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is ANJZBXVFXNBQDW-FTLRAWMYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-11(2)17-21-22-18(24-17)16(14-5-7-15(19)8-6-14)23-10-12(3)20-9-13(23)4/h5-8,11-13,16,20H,9-10H2,1-4H3/t12-,13+,16?/m0/s1.
What are the key properties of 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 348.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 146466842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).