N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine

C19H22N2O2S — CID 127026872

IUPACN-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine
SMILESc1csc(-c2cc(CNC34CC5CC(C3)C3(CO3)C(C5)C4)no2)c1
InChIInChI=1S/C19H22N2O2S/c1-2-17(24-3-1)16-6-15(21-23-16)10-20-18-7-12-4-13(8-18)19(11-22-19)14(5-12)9-18/h1-3,6,12-14,20H,4-5,7-11H2
InChIKeyXCHLAJLTBHFGSZ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.84
Rot. Bonds4

About N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine

N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine (PubChem CID 127026872) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine
PubChem CID127026872
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine
SMILESc1csc(-c2cc(CNC34CC5CC(C3)C3(CO3)C(C5)C4)no2)c1
InChIInChI=1S/C19H22N2O2S/c1-2-17(24-3-1)16-6-15(21-23-16)10-20-18-7-12-4-13(8-18)19(11-22-19)14(5-12)9-18/h1-3,6,12-14,20H,4-5,7-11H2
InChIKeyXCHLAJLTBHFGSZ-UHFFFAOYSA-N
XLogP3.84
TPSA50.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine?
The IUPAC name of N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine (CID 127026872) is N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine.
What is the SMILES notation for N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine?
The canonical SMILES for N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine is c1csc(-c2cc(CNC34CC5CC(C3)C3(CO3)C(C5)C4)no2)c1.
What is the InChIKey of N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine?
The InChIKey is XCHLAJLTBHFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-2-17(24-3-1)16-6-15(21-23-16)10-20-18-7-12-4-13(8-18)19(11-22-19)14(5-12)9-18/h1-3,6,12-14,20H,4-5,7-11H2.
What are the key properties of N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine?
N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine has a molecular weight of 342.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]spiro[adamantane-4,2'-oxirane]-1-amine is sourced from PubChem (CID 127026872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).