N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine

C21H26N2OS — CID 71609801

IUPACN-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
SMILESCSc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C21H26N2OS/c1-25-19-4-2-17(3-5-19)20-9-18(23-24-20)13-22-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,22H,6-8,10-13H2,1H3
InChIKeyRKRGUZZZBFXEAG-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.12
Rot. Bonds5

About N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine

N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine (PubChem CID 71609801) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
PubChem CID71609801
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
SMILESCSc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C21H26N2OS/c1-25-19-4-2-17(3-5-19)20-9-18(23-24-20)13-22-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,22H,6-8,10-13H2,1H3
InChIKeyRKRGUZZZBFXEAG-UHFFFAOYSA-N
XLogP5.12
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
The IUPAC name of N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine (CID 71609801) is N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine is CSc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1.
What is the InChIKey of N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
The InChIKey is RKRGUZZZBFXEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-25-19-4-2-17(3-5-19)20-9-18(23-24-20)13-22-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,22H,6-8,10-13H2,1H3.
What are the key properties of N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine?
N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine has a molecular weight of 354.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylsulfanylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 71609801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).