N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine

C14H19N3OS — CID 106847387

IUPACN-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
SMILESCSc1ccc(-c2noc(CCNC(C)C)n2)cc1
InChIInChI=1S/C14H19N3OS/c1-10(2)15-9-8-13-16-14(17-18-13)11-4-6-12(19-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3
InChIKeyJKBDGAUGBRPXCM-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.00
Rot. Bonds6

About N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine

N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine (PubChem CID 106847387) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
PubChem CID106847387
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
SMILESCSc1ccc(-c2noc(CCNC(C)C)n2)cc1
InChIInChI=1S/C14H19N3OS/c1-10(2)15-9-8-13-16-14(17-18-13)11-4-6-12(19-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3
InChIKeyJKBDGAUGBRPXCM-UHFFFAOYSA-N
XLogP3.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 106850007
N-[2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 107502081
N-propan-2-yl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 54924301
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 106847348
N-[2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 54924068
N-[2-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103372758
(2R)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine
CID 125438808
(2S)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylsulfonylpropan-2-amine
CID 125438809
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 60835917
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine (CID 106847387) is N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine is CSc1ccc(-c2noc(CCNC(C)C)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
The InChIKey is JKBDGAUGBRPXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(2)15-9-8-13-16-14(17-18-13)11-4-6-12(19-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine?
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine has a molecular weight of 277.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine is sourced from PubChem (CID 106847387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).