(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C20H23N3OS — CID 41144748

IUPAC(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN(C)[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C20H23N3OS/c1-14-5-9-17(10-6-14)20-22-21-19(24-20)15(2)23(3)13-16-7-11-18(25-4)12-8-16/h5-12,15H,13H2,1-4H3/t15-/m0/s1
InChIKeyMEHMGJHPTWOTHK-HNNXBMFYSA-N
MW353.49 g/mol
LogP4.96
Rot. Bonds6

About (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine

(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 41144748) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID41144748
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN(C)[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C20H23N3OS/c1-14-5-9-17(10-6-14)20-22-21-19(24-20)15(2)23(3)13-16-7-11-18(25-4)12-8-16/h5-12,15H,13H2,1-4H3/t15-/m0/s1
InChIKeyMEHMGJHPTWOTHK-HNNXBMFYSA-N
XLogP4.96
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 41144748) is (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CN(C)[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is MEHMGJHPTWOTHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14-5-9-17(10-6-14)20-22-21-19(24-20)15(2)23(3)13-16-7-11-18(25-4)12-8-16/h5-12,15H,13H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 353.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 41144748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).