5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid

C21H35N3O3 — CID 154914395

IUPAC5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid
SMILESCCC1=NOC(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C1.O=CO
InChIInChI=1S/C20H33N3O.CH2O2/c1-2-18-10-19(24-21-18)14-22-3-5-23(6-4-22)20-11-15-7-16(12-20)9-17(8-15)13-20;2-1-3/h15-17,19H,2-14H2,1H3;1H,(H,2,3)
InChIKeyGGJSIEGCRSRVII-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.83
Rot. Bonds4

About 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid

5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid (PubChem CID 154914395) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid.

Molecular Properties

Compound Name5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid
PubChem CID154914395
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid
SMILESCCC1=NOC(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C1.O=CO
InChIInChI=1S/C20H33N3O.CH2O2/c1-2-18-10-19(24-21-18)14-22-3-5-23(6-4-22)20-11-15-7-16(12-20)9-17(8-15)13-20;2-1-3/h15-17,19H,2-14H2,1H3;1H,(H,2,3)
InChIKeyGGJSIEGCRSRVII-UHFFFAOYSA-N
XLogP2.83
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid?
The IUPAC name of 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid (CID 154914395) is 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid.
What is the SMILES notation for 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid?
The canonical SMILES for 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid is CCC1=NOC(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C1.O=CO.
What is the InChIKey of 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid?
The InChIKey is GGJSIEGCRSRVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.CH2O2/c1-2-18-10-19(24-21-18)14-22-3-5-23(6-4-22)20-11-15-7-16(12-20)9-17(8-15)13-20;2-1-3/h15-17,19H,2-14H2,1H3;1H,(H,2,3).
What are the key properties of 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid?
5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid has a molecular weight of 377.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-adamantyl)piperazin-1-yl]methyl]-3-ethyl-4,5-dihydro-1,2-oxazole;formic acid is sourced from PubChem (CID 154914395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).