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

C16H15ClN4OS — CID 51348487

IUPAC4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C16H15ClN4OS/c1-21(2)13-6-4-12(5-7-13)15-19-20-16(22-15)23-10-11-3-8-14(17)18-9-11/h3-9H,10H2,1-2H3
InChIKeyZUKGMZSCSBBVBJ-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.14
Rot. Bonds5

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

4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 51348487) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
PubChem CID51348487
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C16H15ClN4OS/c1-21(2)13-6-4-12(5-7-13)15-19-20-16(22-15)23-10-11-3-8-14(17)18-9-11/h3-9H,10H2,1-2H3
InChIKeyZUKGMZSCSBBVBJ-UHFFFAOYSA-N
XLogP4.14
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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
Dimethyl-[4-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-phenyl]-amine
CID 865622
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-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73053907
3-[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 740478
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (CID 51348487) is 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1.
What is the InChIKey of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is ZUKGMZSCSBBVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-21(2)13-6-4-12(5-7-13)15-19-20-16(22-15)23-10-11-3-8-14(17)18-9-11/h3-9H,10H2,1-2H3.
What are the key properties of 4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 346.84 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 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]-N,N-dimethylaniline is sourced from PubChem (CID 51348487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).