4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C13H13Cl2N3OS — CID 83201230

IUPAC4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESNC1CSCC1c1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C13H13Cl2N3OS/c14-8-2-1-7(10(15)4-8)3-12-17-13(19-18-12)9-5-20-6-11(9)16/h1-2,4,9,11H,3,5-6,16H2
InChIKeyBJJADRCHJJPMBU-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.12
Rot. Bonds3

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

4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83201230) has the molecular formula C13H13Cl2N3OS and a molecular weight of 330.24 g/mol. Its IUPAC name is 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83201230
Molecular FormulaC13H13Cl2N3OS
Molecular Weight330.24 g/mol
Exact Mass329.02
IUPAC Name4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESNC1CSCC1c1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C13H13Cl2N3OS/c14-8-2-1-7(10(15)4-8)3-12-17-13(19-18-12)9-5-20-6-11(9)16/h1-2,4,9,11H,3,5-6,16H2
InChIKeyBJJADRCHJJPMBU-UHFFFAOYSA-N
XLogP3.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83201230) is 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine is NC1CSCC1c1nc(Cc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is BJJADRCHJJPMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS/c14-8-2-1-7(10(15)4-8)3-12-17-13(19-18-12)9-5-20-6-11(9)16/h1-2,4,9,11H,3,5-6,16H2.
What are the key properties of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 330.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83201230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).