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

C18H32N6O2 — CID 123262866

IUPAC(3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine
SMILES[H]/N=C(/C(C/C(C)=N/[H])c1nc(C)no1)N1CC[C@@H](NCC(C)C)[C@@H](OC)C1
InChIInChI=1S/C18H32N6O2/c1-11(2)9-21-15-6-7-24(10-16(15)25-5)17(20)14(8-12(3)19)18-22-13(4)23-26-18/h11,14-16,19-21H,6-10H2,1-5H3/b19-12+,20-17-/t14?,15-,16+/m1/s1
InChIKeySBVPJYOFHWATFE-DJJJRNIUSA-N
MW364.49 g/mol
LogP2.20
Rot. Bonds8

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

(3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 123262866) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine
PubChem CID123262866
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Name(3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine
SMILES[H]/N=C(/C(C/C(C)=N/[H])c1nc(C)no1)N1CC[C@@H](NCC(C)C)[C@@H](OC)C1
InChIInChI=1S/C18H32N6O2/c1-11(2)9-21-15-6-7-24(10-16(15)25-5)17(20)14(8-12(3)19)18-22-13(4)23-26-18/h11,14-16,19-21H,6-10H2,1-5H3/b19-12+,20-17-/t14?,15-,16+/m1/s1
InChIKeySBVPJYOFHWATFE-DJJJRNIUSA-N
XLogP2.20
TPSA111.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine (CID 123262866) is (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine is [H]/N=C(/C(C/C(C)=N/[H])c1nc(C)no1)N1CC[C@@H](NCC(C)C)[C@@H](OC)C1.
What is the InChIKey of (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine?
The InChIKey is SBVPJYOFHWATFE-DJJJRNIUSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-11(2)9-21-15-6-7-24(10-16(15)25-5)17(20)14(8-12(3)19)18-22-13(4)23-26-18/h11,14-16,19-21H,6-10H2,1-5H3/b19-12+,20-17-/t14?,15-,16+/m1/s1.
What are the key properties of (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine?
(3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 364.49 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-imino-2-(3-methyl-1,2,4-oxadiazol-5-yl)pentanimidoyl]-3-methoxy-N-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 123262866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).