2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine

C13H17N3O2S — CID 66217382

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
SMILESCOc1ccc(-c2noc(CSC(C)CN)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-9(7-14)19-8-12-15-13(16-18-12)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8,14H2,1-2H3
InChIKeyZFJMUYRDDYGJEZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.33
Rot. Bonds6

About 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine (PubChem CID 66217382) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
PubChem CID66217382
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
SMILESCOc1ccc(-c2noc(CSC(C)CN)n2)cc1
InChIInChI=1S/C13H17N3O2S/c1-9(7-14)19-8-12-15-13(16-18-12)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8,14H2,1-2H3
InChIKeyZFJMUYRDDYGJEZ-UHFFFAOYSA-N
XLogP2.33
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66218111
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-ol
CID 103705556
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
2-amino-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385560
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylazanium
CID 6957276
2-amino-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167737
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66229781
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562723

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine (CID 66217382) is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine is COc1ccc(-c2noc(CSC(C)CN)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
The InChIKey is ZFJMUYRDDYGJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(7-14)19-8-12-15-13(16-18-12)10-3-5-11(17-2)6-4-10/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine?
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).