4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

C14H11ClN4OS — CID 51348486

IUPAC4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C14H11ClN4OS/c15-12-6-1-9(7-17-12)8-21-14-19-18-13(20-14)10-2-4-11(16)5-3-10/h1-7H,8,16H2
InChIKeyOTDLOTKTOKJULH-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.66
Rot. Bonds4

About 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 51348486) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID51348486
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C14H11ClN4OS/c15-12-6-1-9(7-17-12)8-21-14-19-18-13(20-14)10-2-4-11(16)5-3-10/h1-7H,8,16H2
InChIKeyOTDLOTKTOKJULH-UHFFFAOYSA-N
XLogP3.66
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Chlorobenzyl 5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl sulfide
CID 851256
4-(5-{[(3-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
CID 6539731
2-(4-Chlorophenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 740480
4-[5-[[(2-Chloro-6-fluorophenyl)methyl]thio]-1,3,4-oxadiazol-2-yl]pyridine
CID 2382787
N-(2-chloro-3-pyridinyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682867
N-(4-methylphenyl)-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 937401
N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73053907
N-(3-chlorophenyl)-2-((5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 851258
N-(3-chlorophenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 856145
2-[(4-Chlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 662339
Pyridine, 3-(5-phenyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-
CID 861609
N-(4-chlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide
CID 650240

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (CID 51348486) is 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is Nc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1.
What is the InChIKey of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is OTDLOTKTOKJULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-12-6-1-9(7-17-12)8-21-14-19-18-13(20-14)10-2-4-11(16)5-3-10/h1-7H,8,16H2.
What are the key properties of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 318.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 51348486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).