2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C19H22FN5S — CID 133457769

IUPAC2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCCc1nccn1C1CCCN(c2nnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C19H22FN5S/c1-2-17-21-9-11-25(17)16-4-3-10-24(13-16)19-23-22-18(26-19)12-14-5-7-15(20)8-6-14/h5-9,11,16H,2-4,10,12-13H2,1H3
InChIKeyKMBFRQMWXLNWNA-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.87
Rot. Bonds5

About 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 133457769) has the molecular formula C19H22FN5S and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID133457769
Molecular FormulaC19H22FN5S
Molecular Weight371.49 g/mol
Exact Mass371.16
IUPAC Name2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESCCc1nccn1C1CCCN(c2nnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C19H22FN5S/c1-2-17-21-9-11-25(17)16-4-3-10-24(13-16)19-23-22-18(26-19)12-14-5-7-15(20)8-6-14/h5-9,11,16H,2-4,10,12-13H2,1H3
InChIKeyKMBFRQMWXLNWNA-UHFFFAOYSA-N
XLogP3.87
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 133457769) is 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is CCc1nccn1C1CCCN(c2nnc(Cc3ccc(F)cc3)s2)C1.
What is the InChIKey of 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is KMBFRQMWXLNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5S/c1-2-17-21-9-11-25(17)16-4-3-10-24(13-16)19-23-22-18(26-19)12-14-5-7-15(20)8-6-14/h5-9,11,16H,2-4,10,12-13H2,1H3.
What are the key properties of 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 371.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 133457769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).