1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine

C19H32N6O3 — CID 123931833

IUPAC1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine
SMILES[H]/N=C(/C(C/C(C)=N/[H])c1nc(C)no1)N1CCC(NC2CCOCC2)C(OC)C1
InChIInChI=1S/C19H32N6O3/c1-12(20)10-15(19-22-13(2)24-28-19)18(21)25-7-4-16(17(11-25)26-3)23-14-5-8-27-9-6-14/h14-17,20-21,23H,4-11H2,1-3H3/b20-12+,21-18-
InChIKeyPPXLTVXZZMVUEW-YZVCZBARSA-N
MW392.50 g/mol
LogP1.73
Rot. Bonds7

About 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine

1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 123931833) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine
PubChem CID123931833
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Name1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine
SMILES[H]/N=C(/C(C/C(C)=N/[H])c1nc(C)no1)N1CCC(NC2CCOCC2)C(OC)C1
InChIInChI=1S/C19H32N6O3/c1-12(20)10-15(19-22-13(2)24-28-19)18(21)25-7-4-16(17(11-25)26-3)23-14-5-8-27-9-6-14/h14-17,20-21,23H,4-11H2,1-3H3/b20-12+,21-18-
InChIKeyPPXLTVXZZMVUEW-YZVCZBARSA-N
XLogP1.73
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine (CID 123931833) is 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine is [H]/N=C(/C(C/C(C)=N/[H])c1nc(C)no1)N1CCC(NC2CCOCC2)C(OC)C1.
What is the InChIKey of 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is PPXLTVXZZMVUEW-YZVCZBARSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-12(20)10-15(19-22-13(2)24-28-19)18(21)25-7-4-16(17(11-25)26-3)23-14-5-8-27-9-6-14/h14-17,20-21,23H,4-11H2,1-3H3/b20-12+,21-18-.
What are the key properties of 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine?
1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 392.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 123931833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).