5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one

C18H20N2O2S — CID 127026870

IUPAC5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one
SMILESO=C1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
InChIInChI=1S/C18H20N2O2S/c21-17-12-4-11-5-13(17)9-18(7-11,8-12)19-10-14-6-15(22-20-14)16-2-1-3-23-16/h1-3,6,11-13,19H,4-5,7-10H2
InChIKeyYDRMKBYAVGAHBQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.64
Rot. Bonds4

About 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one

5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one (PubChem CID 127026870) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one.

Molecular Properties

Compound Name5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one
PubChem CID127026870
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one
SMILESO=C1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
InChIInChI=1S/C18H20N2O2S/c21-17-12-4-11-5-13(17)9-18(7-11,8-12)19-10-14-6-15(22-20-14)16-2-1-3-23-16/h1-3,6,11-13,19H,4-5,7-10H2
InChIKeyYDRMKBYAVGAHBQ-UHFFFAOYSA-N
XLogP3.64
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one?
The IUPAC name of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one (CID 127026870) is 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one.
What is the SMILES notation for 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one?
The canonical SMILES for 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one is O=C1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2.
What is the InChIKey of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one?
The InChIKey is YDRMKBYAVGAHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17-12-4-11-5-13(17)9-18(7-11,8-12)19-10-14-6-15(22-20-14)16-2-1-3-23-16/h1-3,6,11-13,19H,4-5,7-10H2.
What are the key properties of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one?
5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one has a molecular weight of 328.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-2-one is sourced from PubChem (CID 127026870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).