N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide

C25H22FN7O3 — CID 11656056

IUPACN-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1)c1nnc(Nc2ccccc2F)o1
InChIInChI=1S/C25H22FN7O3/c26-19-8-4-5-9-20(19)29-25-31-30-23(36-25)22(34)28-18-10-11-21(27-16-18)32-12-14-33(15-13-32)24(35)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,28,34)(H,29,31)
InChIKeyNIRVOPQQSUSIFU-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.56
Rot. Bonds6

About N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide

N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 11656056) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
PubChem CID11656056
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC NameN-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1)c1nnc(Nc2ccccc2F)o1
InChIInChI=1S/C25H22FN7O3/c26-19-8-4-5-9-20(19)29-25-31-30-23(36-25)22(34)28-18-10-11-21(27-16-18)32-12-14-33(15-13-32)24(35)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,28,34)(H,29,31)
InChIKeyNIRVOPQQSUSIFU-UHFFFAOYSA-N
XLogP3.56
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide (CID 11656056) is N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1)c1nnc(Nc2ccccc2F)o1.
What is the InChIKey of N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NIRVOPQQSUSIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c26-19-8-4-5-9-20(19)29-25-31-30-23(36-25)22(34)28-18-10-11-21(27-16-18)32-12-14-33(15-13-32)24(35)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,28,34)(H,29,31).
What are the key properties of N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 11656056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).