4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine

C14H16ClN3OS2 — CID 83192311

IUPAC4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C14H16ClN3OS2/c1-16-12-7-20-6-11(12)14-17-13(18-19-14)8-21-10-4-2-9(15)3-5-10/h2-5,11-12,16H,6-8H2,1H3
InChIKeyGATQLDCHTMEQCA-UHFFFAOYSA-N
MW341.89 g/mol
LogP3.43
Rot. Bonds5

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

4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (PubChem CID 83192311) has the molecular formula C14H16ClN3OS2 and a molecular weight of 341.89 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
PubChem CID83192311
Molecular FormulaC14H16ClN3OS2
Molecular Weight341.89 g/mol
Exact Mass341.04
IUPAC Name4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
SMILESCNC1CSCC1c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C14H16ClN3OS2/c1-16-12-7-20-6-11(12)14-17-13(18-19-14)8-21-10-4-2-9(15)3-5-10/h2-5,11-12,16H,6-8H2,1H3
InChIKeyGATQLDCHTMEQCA-UHFFFAOYSA-N
XLogP3.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83192305
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
N-methyl-4-(3-propyl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83201061
N-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200492
N-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66264900
4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201558
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83200736
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
(5S)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911372
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912402
(3S,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812849
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylthiolan-3-amine
CID 83201312

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The IUPAC name of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine (CID 83192311) is 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The canonical SMILES for 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is CNC1CSCC1c1nc(CSc2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
The InChIKey is GATQLDCHTMEQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS2/c1-16-12-7-20-6-11(12)14-17-13(18-19-14)8-21-10-4-2-9(15)3-5-10/h2-5,11-12,16H,6-8H2,1H3.
What are the key properties of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine?
4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine has a molecular weight of 341.89 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine is sourced from PubChem (CID 83192311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).