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

C16H23N3OS — CID 65130030

IUPACN-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1nc(CSCC)no1)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-3-10-17-14(13-8-6-5-7-9-13)11-16-18-15(19-20-16)12-21-4-2/h5-9,14,17H,3-4,10-12H2,1-2H3
InChIKeyGCDGVKICCIEFJO-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.61
Rot. Bonds9

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

N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine (PubChem CID 65130030) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine
PubChem CID65130030
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine
SMILESCCCNC(Cc1nc(CSCC)no1)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-3-10-17-14(13-8-6-5-7-9-13)11-16-18-15(19-20-16)12-21-4-2/h5-9,14,17H,3-4,10-12H2,1-2H3
InChIKeyGCDGVKICCIEFJO-UHFFFAOYSA-N
XLogP3.61
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 65130327
N-methyl-1-phenyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65134246
N-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 63352343
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-1-phenylethanamine
CID 63892213
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65130461
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 63352426
N-(1-phenyl-2-pyrimidin-2-ylethyl)propan-1-amine
CID 55163177
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 79086484
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 65137037
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63350491
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine (CID 65130030) is N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine is CCCNC(Cc1nc(CSCC)no1)c1ccccc1.
What is the InChIKey of N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine?
The InChIKey is GCDGVKICCIEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-10-17-14(13-8-6-5-7-9-13)11-16-18-15(19-20-16)12-21-4-2/h5-9,14,17H,3-4,10-12H2,1-2H3.
What are the key properties of N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine?
N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine has a molecular weight of 305.45 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 65130030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).