3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole

C17H21N3OS — CID 95630116

IUPAC3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1SCCN(Cc2nc(C3CC3)no2)[C@H]1c1ccccc1
InChIInChI=1S/C17H21N3OS/c1-12-16(13-5-3-2-4-6-13)20(9-10-22-12)11-15-18-17(19-21-15)14-7-8-14/h2-6,12,14,16H,7-11H2,1H3/t12-,16+/m0/s1
InChIKeyKNMAFRRAMVBWNN-BLLLJJGKSA-N
MW315.44 g/mol
LogP3.63
Rot. Bonds4

About 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95630116) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
PubChem CID95630116
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1SCCN(Cc2nc(C3CC3)no2)[C@H]1c1ccccc1
InChIInChI=1S/C17H21N3OS/c1-12-16(13-5-3-2-4-6-13)20(9-10-22-12)11-15-18-17(19-21-15)14-7-8-14/h2-6,12,14,16H,7-11H2,1H3/t12-,16+/m0/s1
InChIKeyKNMAFRRAMVBWNN-BLLLJJGKSA-N
XLogP3.63
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

(4-Fluorobenzyl)methyl{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
CID 16189803
N-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(2-thienylmethyl)methanamine
CID 16191033
4-Benzyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
CID 750953
N-isopropyl-2-[(4-methylphenyl)thio]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2219800
5-[(2,6-Dimethylpiperidin-1-yl)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2943663
4-Methyl-1-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-piperidine
CID 6461235
1-(3-Fluorobenzyl)-4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 16190939
N-methyl-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2-thienyl)ethanamine
CID 16191290
1-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-methylphenyl)thio]piperidine
CID 16192116
N-benzyl-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine
CID 16191493
1-{[3-(Cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methylphenyl)piperidine
CID 16187325
4-{[3-(3-Fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine
CID 16187848

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole (CID 95630116) is 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole is C[C@@H]1SCCN(Cc2nc(C3CC3)no2)[C@H]1c1ccccc1.
What is the InChIKey of 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is KNMAFRRAMVBWNN-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-16(13-5-3-2-4-6-13)20(9-10-22-12)11-15-18-17(19-21-15)14-7-8-14/h2-6,12,14,16H,7-11H2,1H3/t12-,16+/m0/s1.
What are the key properties of 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 315.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95630116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).