2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole

C17H16ClN3OS — CID 51348485

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-11(2)13-4-6-14(7-5-13)16-20-21-17(22-16)23-10-12-3-8-15(18)19-9-12/h3-9,11H,10H2,1-2H3
InChIKeyMKBCTDSGZSNWES-UHFFFAOYSA-N
MW345.86 g/mol
LogP5.20
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole (PubChem CID 51348485) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
PubChem CID51348485
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
SMILESCC(C)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-11(2)13-4-6-14(7-5-13)16-20-21-17(22-16)23-10-12-3-8-15(18)19-9-12/h3-9,11H,10H2,1-2H3
InChIKeyMKBCTDSGZSNWES-UHFFFAOYSA-N
XLogP5.20
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 31048483
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 51348336
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 78863654
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole (CID 51348485) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole is CC(C)c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
The InChIKey is MKBCTDSGZSNWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11(2)13-4-6-14(7-5-13)16-20-21-17(22-16)23-10-12-3-8-15(18)19-9-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 345.86 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51348485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).