1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

C12H14ClN3O2S — CID 81085218

IUPAC1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCOCC(N)c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O2S/c1-17-6-9(14)12-15-11(16-18-12)7-19-10-5-3-2-4-8(10)13/h2-5,9H,6-7,14H2,1H3
InChIKeyPXYNTZHKSZCPNT-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.66
Rot. Bonds6

About 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine

1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (PubChem CID 81085218) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
PubChem CID81085218
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
SMILESCOCC(N)c1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O2S/c1-17-6-9(14)12-15-11(16-18-12)7-19-10-5-3-2-4-8(10)13/h2-5,9H,6-7,14H2,1H3
InChIKeyPXYNTZHKSZCPNT-UHFFFAOYSA-N
XLogP2.66
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384
2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464180
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430621
2-methoxy-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 81077940
(E)-3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]prop-2-en-1-amine
CID 112746613
(1R)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 118879260
2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81084381

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine (CID 81085218) is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The canonical SMILES for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is COCC(N)c1nc(CSc2ccccc2Cl)no1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
The InChIKey is PXYNTZHKSZCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-17-6-9(14)12-15-11(16-18-12)7-19-10-5-3-2-4-8(10)13/h2-5,9H,6-7,14H2,1H3.
What are the key properties of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine?
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine has a molecular weight of 299.78 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine is sourced from PubChem (CID 81085218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).