5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol

C23H25ClFN5O2S — CID 145411195

IUPAC5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol
SMILESCc1ccc(F)c(C(C)C(N)c2n[nH]c(=O)o2)c1C.Cn1cc(-c2cc(S)ccc2Cl)cn1
InChIInChI=1S/C13H16FN3O2.C10H9ClN2S/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12;1-13-6-7(5-12-13)9-4-8(14)2-3-10(9)11/h4-5,8,11H,15H2,1-3H3,(H,17,18);2-6,14H,1H3
InChIKeyORAWXFATLSXIAP-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.95
Rot. Bonds4

About 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol

5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol (PubChem CID 145411195) has the molecular formula C23H25ClFN5O2S and a molecular weight of 490.00 g/mol. Its IUPAC name is 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol.

Molecular Properties

Compound Name5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol
PubChem CID145411195
Molecular FormulaC23H25ClFN5O2S
Molecular Weight490.00 g/mol
Exact Mass489.14
IUPAC Name5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol
SMILESCc1ccc(F)c(C(C)C(N)c2n[nH]c(=O)o2)c1C.Cn1cc(-c2cc(S)ccc2Cl)cn1
InChIInChI=1S/C13H16FN3O2.C10H9ClN2S/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12;1-13-6-7(5-12-13)9-4-8(14)2-3-10(9)11/h4-5,8,11H,15H2,1-3H3,(H,17,18);2-6,14H,1H3
InChIKeyORAWXFATLSXIAP-UHFFFAOYSA-N
XLogP4.95
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol?
The IUPAC name of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol (CID 145411195) is 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol.
What is the SMILES notation for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol?
The canonical SMILES for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol is Cc1ccc(F)c(C(C)C(N)c2n[nH]c(=O)o2)c1C.Cn1cc(-c2cc(S)ccc2Cl)cn1.
What is the InChIKey of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol?
The InChIKey is ORAWXFATLSXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2.C10H9ClN2S/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12;1-13-6-7(5-12-13)9-4-8(14)2-3-10(9)11/h4-5,8,11H,15H2,1-3H3,(H,17,18);2-6,14H,1H3.
What are the key properties of 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol?
5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol has a molecular weight of 490.00 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one;4-chloro-3-(1-methylpyrazol-4-yl)benzenethiol is sourced from PubChem (CID 145411195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).