3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide

C26H24FN5O3S — CID 11540675

IUPAC3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide
SMILESNCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIInChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
InChIKeyFSYLSIDSZSXSDO-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.18
Rot. Bonds6

About 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide

3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 11540675) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID11540675
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Name3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide
SMILESNCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIInChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
InChIKeyFSYLSIDSZSXSDO-UHFFFAOYSA-N
XLogP4.18
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide (CID 11540675) is 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide is NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1.
What is the InChIKey of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is FSYLSIDSZSXSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33).
What are the key properties of 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide?
3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 505.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 11540675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).