4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C26H28ClN3O2S — CID 134492492

IUPAC4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2CCC1CCOCC1
InChIInChI=1S/C26H28ClN3O2S/c1-17-25(18(2)32-29-17)21-5-8-24-23(15-21)28-26(33-16-20-3-6-22(27)7-4-20)30(24)12-9-19-10-13-31-14-11-19/h3-8,15,19H,9-14,16H2,1-2H3
InChIKeyHQAZEZLLCKLGAX-UHFFFAOYSA-N
MW482.05 g/mol
LogP7.07
Rot. Bonds7

About 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 134492492) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID134492492
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC Name4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2CCC1CCOCC1
InChIInChI=1S/C26H28ClN3O2S/c1-17-25(18(2)32-29-17)21-5-8-24-23(15-21)28-26(33-16-20-3-6-22(27)7-4-20)30(24)12-9-19-10-13-31-14-11-19/h3-8,15,19H,9-14,16H2,1-2H3
InChIKeyHQAZEZLLCKLGAX-UHFFFAOYSA-N
XLogP7.07
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 134492492) is 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2CCC1CCOCC1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is HQAZEZLLCKLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-17-25(18(2)32-29-17)21-5-8-24-23(15-21)28-26(33-16-20-3-6-22(27)7-4-20)30(24)12-9-19-10-13-31-14-11-19/h3-8,15,19H,9-14,16H2,1-2H3.
What are the key properties of 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 482.05 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 134492492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).