N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine

C16H23N3OS — CID 47034347

IUPACN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(CN(C)Cc2noc(C(C)(C)C)n2)cc1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)15-17-14(18-20-15)11-19(4)10-12-6-8-13(21-5)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyAIHKENHYHYJSFY-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.72
Rot. Bonds5

About N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine

N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine (PubChem CID 47034347) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
PubChem CID47034347
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(CN(C)Cc2noc(C(C)(C)C)n2)cc1
InChIInChI=1S/C16H23N3OS/c1-16(2,3)15-17-14(18-20-15)11-19(4)10-12-6-8-13(21-5)9-7-12/h6-9H,10-11H2,1-5H3
InChIKeyAIHKENHYHYJSFY-UHFFFAOYSA-N
XLogP3.72
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine (CID 47034347) is N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine is CSc1ccc(CN(C)Cc2noc(C(C)(C)C)n2)cc1.
What is the InChIKey of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine?
The InChIKey is AIHKENHYHYJSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(2,3)15-17-14(18-20-15)11-19(4)10-12-6-8-13(21-5)9-7-12/h6-9H,10-11H2,1-5H3.
What are the key properties of N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine?
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine has a molecular weight of 305.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 47034347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).