4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C13H14ClN3O2S — CID 106819954

IUPAC4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCOc1cc(Cl)ccc1-c1noc(C2CSCC2N)n1
InChIInChI=1S/C13H14ClN3O2S/c1-18-11-4-7(14)2-3-8(11)12-16-13(19-17-12)9-5-20-6-10(9)15/h2-4,9-10H,5-6,15H2,1H3
InChIKeySOLFKCZWWWIQGP-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.56
Rot. Bonds3

About 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 106819954) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID106819954
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCOc1cc(Cl)ccc1-c1noc(C2CSCC2N)n1
InChIInChI=1S/C13H14ClN3O2S/c1-18-11-4-7(14)2-3-8(11)12-16-13(19-17-12)9-5-20-6-10(9)15/h2-4,9-10H,5-6,15H2,1H3
InChIKeySOLFKCZWWWIQGP-UHFFFAOYSA-N
XLogP2.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106819970
4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201416
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201694
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201230
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191973
4-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200894
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 106818696
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106818875
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-amine
CID 106818781
4-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200979

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 106819954) is 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is COc1cc(Cl)ccc1-c1noc(C2CSCC2N)n1.
What is the InChIKey of 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is SOLFKCZWWWIQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-18-11-4-7(14)2-3-8(11)12-16-13(19-17-12)9-5-20-6-10(9)15/h2-4,9-10H,5-6,15H2,1H3.
What are the key properties of 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 311.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 106819954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).