3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C22H19FN6OS — CID 52674862

IUPAC3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C22H19FN6OS/c23-15-7-5-14(6-8-15)18-13-28-21(25-18)31-22(26-28)27-11-9-16(10-12-27)29-19-4-2-1-3-17(19)24-20(29)30/h1-8,13,16H,9-12H2,(H,24,30)
InChIKeyRZJDDQBGACYNCU-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.08
Rot. Bonds3

About 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 52674862) has the molecular formula C22H19FN6OS and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID52674862
Molecular FormulaC22H19FN6OS
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC Name3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C22H19FN6OS/c23-15-7-5-14(6-8-15)18-13-28-21(25-18)31-22(26-28)27-11-9-16(10-12-27)29-19-4-2-1-3-17(19)24-20(29)30/h1-8,13,16H,9-12H2,(H,24,30)
InChIKeyRZJDDQBGACYNCU-UHFFFAOYSA-N
XLogP4.08
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 52674862) is 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1.
What is the InChIKey of 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RZJDDQBGACYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6OS/c23-15-7-5-14(6-8-15)18-13-28-21(25-18)31-22(26-28)27-11-9-16(10-12-27)29-19-4-2-1-3-17(19)24-20(29)30/h1-8,13,16H,9-12H2,(H,24,30).
What are the key properties of 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 434.50 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 52674862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).