2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole

C21H21ClN4OS — CID 122190784

IUPAC2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1nc2ccccc2n1CCCCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H21ClN4OS/c1-2-19-23-17-7-3-4-8-18(17)26(19)13-5-6-14-28-21-25-24-20(27-21)15-9-11-16(22)12-10-15/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyVRFIWMONRFOOID-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.87
Rot. Bonds8

About 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole (PubChem CID 122190784) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
PubChem CID122190784
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1nc2ccccc2n1CCCCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H21ClN4OS/c1-2-19-23-17-7-3-4-8-18(17)26(19)13-5-6-14-28-21-25-24-20(27-21)15-9-11-16(22)12-10-15/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyVRFIWMONRFOOID-UHFFFAOYSA-N
XLogP5.87
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole (CID 122190784) is 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole is CCc1nc2ccccc2n1CCCCSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is VRFIWMONRFOOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-2-19-23-17-7-3-4-8-18(17)26(19)13-5-6-14-28-21-25-24-20(27-21)15-9-11-16(22)12-10-15/h3-4,7-12H,2,5-6,13-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 412.95 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(2-ethylbenzimidazol-1-yl)butylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122190784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).