6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C42H42N12O5 — CID 159145458

IUPAC6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)NC3CCN(c4ccc(C#N)cn4)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.N#Cc1ccc(N2CCC(N)CC2)nc1
InChIInChI=1S/C21H20N6O2.C11H14N4.C10H8N2O3/c1-14-24-20(26-29-14)16-3-2-4-17(11-16)21(28)25-18-7-9-27(10-8-18)19-6-5-15(12-22)13-23-19;12-7-9-1-2-11(14-8-9)15-5-3-10(13)4-6-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-6,11,13,18H,7-10H2,1H3,(H,25,28);1-2,8,10H,3-6,13H2;2-5H,1H3,(H,13,14)
InChIKeyKIPXVKXNFGZTAT-UHFFFAOYSA-N
MW794.88 g/mol
LogP5.33
Rot. Bonds7

About 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 159145458) has the molecular formula C42H42N12O5 and a molecular weight of 794.88 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID159145458
Molecular FormulaC42H42N12O5
Molecular Weight794.88 g/mol
Exact Mass794.34
IUPAC Name6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)NC3CCN(c4ccc(C#N)cn4)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.N#Cc1ccc(N2CCC(N)CC2)nc1
InChIInChI=1S/C21H20N6O2.C11H14N4.C10H8N2O3/c1-14-24-20(26-29-14)16-3-2-4-17(11-16)21(28)25-18-7-9-27(10-8-18)19-6-5-15(12-22)13-23-19;12-7-9-1-2-11(14-8-9)15-5-3-10(13)4-6-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-6,11,13,18H,7-10H2,1H3,(H,25,28);1-2,8,10H,3-6,13H2;2-5H,1H3,(H,13,14)
InChIKeyKIPXVKXNFGZTAT-UHFFFAOYSA-N
XLogP5.33
TPSA250.10 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 159145458) is 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)NC3CCN(c4ccc(C#N)cn4)CC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.N#Cc1ccc(N2CCC(N)CC2)nc1.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is KIPXVKXNFGZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2.C11H14N4.C10H8N2O3/c1-14-24-20(26-29-14)16-3-2-4-17(11-16)21(28)25-18-7-9-27(10-8-18)19-6-5-15(12-22)13-23-19;12-7-9-1-2-11(14-8-9)15-5-3-10(13)4-6-15;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-6,11,13,18H,7-10H2,1H3,(H,25,28);1-2,8,10H,3-6,13H2;2-5H,1H3,(H,13,14).
What are the key properties of 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 794.88 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopiperidin-1-yl)pyridine-3-carbonitrile;N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 159145458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).