1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium

C18H23N2OS+ — CID 70680221

IUPAC1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
SMILESc1csc(-c2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)no2)c1
InChIInChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1
InChIKeyPBZWFIHUWUZQDJ-UHFFFAOYSA-O
MW315.46 g/mol
LogP3.44
Rot. Bonds4

About 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium

1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium (PubChem CID 70680221) has the molecular formula C18H23N2OS+ and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
PubChem CID70680221
Molecular FormulaC18H23N2OS+
Molecular Weight315.46 g/mol
Exact Mass315.15
IUPAC Name1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
SMILESc1csc(-c2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)no2)c1
InChIInChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1
InChIKeyPBZWFIHUWUZQDJ-UHFFFAOYSA-O
XLogP3.44
TPSA42.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
The IUPAC name of 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium (CID 70680221) is 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium.
What is the SMILES notation for 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
The canonical SMILES for 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium is c1csc(-c2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)no2)c1.
What is the InChIKey of 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
The InChIKey is PBZWFIHUWUZQDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1.
What are the key properties of 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium has a molecular weight of 315.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium is sourced from PubChem (CID 70680221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).