1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

C21H17FN4OS2 — CID 71780377

IUPAC1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H17FN4OS2/c22-16-6-2-1-5-15(16)20-25-24-19(29-20)14-4-3-9-26(11-14)21(27)13-7-8-17-18(10-13)28-12-23-17/h1-2,5-8,10,12,14H,3-4,9,11H2
InChIKeyDWSLLCJHILLREN-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.97
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 71780377) has the molecular formula C21H17FN4OS2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
PubChem CID71780377
Molecular FormulaC21H17FN4OS2
Molecular Weight424.53 g/mol
Exact Mass424.08
IUPAC Name1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H17FN4OS2/c22-16-6-2-1-5-15(16)20-25-24-19(29-20)14-4-3-9-26(11-14)21(27)13-7-8-17-18(10-13)28-12-23-17/h1-2,5-8,10,12,14H,3-4,9,11H2
InChIKeyDWSLLCJHILLREN-UHFFFAOYSA-N
XLogP4.97
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (CID 71780377) is 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is DWSLLCJHILLREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS2/c22-16-6-2-1-5-15(16)20-25-24-19(29-20)14-4-3-9-26(11-14)21(27)13-7-8-17-18(10-13)28-12-23-17/h1-2,5-8,10,12,14H,3-4,9,11H2.
What are the key properties of 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 424.53 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71780377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).