[2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium

C16H21N6O2+ — CID 142338172

IUPAC[2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium
SMILES[NH2+]=Cc1ccc(-c2noc(N3CCNCC3)n2)cc1NC1COC1
InChIInChI=1S/C16H20N6O2/c17-8-12-2-1-11(7-14(12)19-13-9-23-10-13)15-20-16(24-21-15)22-5-3-18-4-6-22/h1-2,7-8,13,17-19H,3-6,9-10H2/p+1
InChIKeyXTJIHFRNRCAZFR-UHFFFAOYSA-O
MW329.38 g/mol
LogP-0.87
Rot. Bonds5

About [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium

[2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium (PubChem CID 142338172) has the molecular formula C16H21N6O2+ and a molecular weight of 329.38 g/mol. Its IUPAC name is [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium
PubChem CID142338172
Molecular FormulaC16H21N6O2+
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name[2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium
SMILES[NH2+]=Cc1ccc(-c2noc(N3CCNCC3)n2)cc1NC1COC1
InChIInChI=1S/C16H20N6O2/c17-8-12-2-1-11(7-14(12)19-13-9-23-10-13)15-20-16(24-21-15)22-5-3-18-4-6-22/h1-2,7-8,13,17-19H,3-6,9-10H2/p+1
InChIKeyXTJIHFRNRCAZFR-UHFFFAOYSA-O
XLogP-0.87
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium?
The IUPAC name of [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium (CID 142338172) is [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium.
What is the SMILES notation for [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium?
The canonical SMILES for [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium is [NH2+]=Cc1ccc(-c2noc(N3CCNCC3)n2)cc1NC1COC1.
What is the InChIKey of [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium?
The InChIKey is XTJIHFRNRCAZFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N6O2/c17-8-12-2-1-11(7-14(12)19-13-9-23-10-13)15-20-16(24-21-15)22-5-3-18-4-6-22/h1-2,7-8,13,17-19H,3-6,9-10H2/p+1.
What are the key properties of [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium?
[2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium has a molecular weight of 329.38 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxetan-3-ylamino)-4-(5-piperazin-1-yl-1,2,4-oxadiazol-3-yl)phenyl]methylideneazanium is sourced from PubChem (CID 142338172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).