2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol

C18H25N3O2S — CID 124738075

IUPAC2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol
SMILESOCCN(Cc1nc(CCc2ccccc2)no1)[C@H]1CCCSC1
InChIInChI=1S/C18H25N3O2S/c22-11-10-21(16-7-4-12-24-14-16)13-18-19-17(20-23-18)9-8-15-5-2-1-3-6-15/h1-3,5-6,16,22H,4,7-14H2/t16-/m0/s1
InChIKeyQMMSIRKVRQWBIR-INIZCTEOSA-N
MW347.48 g/mol
LogP2.54
Rot. Bonds8

About 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol

2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol (PubChem CID 124738075) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol
PubChem CID124738075
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol
SMILESOCCN(Cc1nc(CCc2ccccc2)no1)[C@H]1CCCSC1
InChIInChI=1S/C18H25N3O2S/c22-11-10-21(16-7-4-12-24-14-16)13-18-19-17(20-23-18)9-8-15-5-2-1-3-6-15/h1-3,5-6,16,22H,4,7-14H2/t16-/m0/s1
InChIKeyQMMSIRKVRQWBIR-INIZCTEOSA-N
XLogP2.54
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol with MolForge

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Related Compounds

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-cyclohexylamino]ethanol
CID 110908622
2-[cyclopropyl-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
CID 60774430
2-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078512
3-[cyclobutyl-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino]propan-1-ol
CID 102848575
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 63349231
2-[cyclopentyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]ethanol
CID 62014677
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-[(1R)-2,3-dihydro-1H-inden-1-yl]amino]ethanol
CID 95627492
3-[2,2-dimethoxyethyl-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
CID 75453471
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672821
2-[cyclopentyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]ethanol
CID 62015042
[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078484

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol?
The IUPAC name of 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol (CID 124738075) is 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol?
The canonical SMILES for 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol is OCCN(Cc1nc(CCc2ccccc2)no1)[C@H]1CCCSC1.
What is the InChIKey of 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol?
The InChIKey is QMMSIRKVRQWBIR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-11-10-21(16-7-4-12-24-14-16)13-18-19-17(20-23-18)9-8-15-5-2-1-3-6-15/h1-3,5-6,16,22H,4,7-14H2/t16-/m0/s1.
What are the key properties of 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol?
2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol has a molecular weight of 347.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-[(3S)-thian-3-yl]amino]ethanol is sourced from PubChem (CID 124738075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).