4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C25H27ClFN3OS — CID 145173267

IUPAC4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCSCCCn1c(C(C)Cc2ccc(Cl)c(F)c2)nc2cc(-c3c(C)noc3C)ccc21
InChIInChI=1S/C25H27ClFN3OS/c1-15(12-18-6-8-20(26)21(27)13-18)25-28-22-14-19(24-16(2)29-31-17(24)3)7-9-23(22)30(25)10-5-11-32-4/h6-9,13-15H,5,10-12H2,1-4H3
InChIKeyMGVYWWLJQYKQEA-UHFFFAOYSA-N
MW472.03 g/mol
LogP7.20
Rot. Bonds8

About 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 145173267) has the molecular formula C25H27ClFN3OS and a molecular weight of 472.03 g/mol. Its IUPAC name is 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID145173267
Molecular FormulaC25H27ClFN3OS
Molecular Weight472.03 g/mol
Exact Mass471.15
IUPAC Name4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCSCCCn1c(C(C)Cc2ccc(Cl)c(F)c2)nc2cc(-c3c(C)noc3C)ccc21
InChIInChI=1S/C25H27ClFN3OS/c1-15(12-18-6-8-20(26)21(27)13-18)25-28-22-14-19(24-16(2)29-31-17(24)3)7-9-23(22)30(25)10-5-11-32-4/h6-9,13-15H,5,10-12H2,1-4H3
InChIKeyMGVYWWLJQYKQEA-UHFFFAOYSA-N
XLogP7.20
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
CID 72201025
1-(4-Chlorobenzyl)-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1h-Benzimidazole
CID 72201024
4-[3-[(3-Fluorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667404
4-[3-[(4-Chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667406
4-[3-[(2-Chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667410
3,5-Dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole
CID 90667411
4-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-1-[4-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 168277815
US10137110, Example 2-21-2
CID 130363868
US10137110, Example 2-23-2
CID 130363906
4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-methylbenzimidazol-1-yl]methyl]phenol
CID 90667393
4-[3-[(3-Chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667405
4-[3-[(3,4-Dichlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667414

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 145173267) is 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is CSCCCn1c(C(C)Cc2ccc(Cl)c(F)c2)nc2cc(-c3c(C)noc3C)ccc21.
What is the InChIKey of 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MGVYWWLJQYKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3OS/c1-15(12-18-6-8-20(26)21(27)13-18)25-28-22-14-19(24-16(2)29-31-17(24)3)7-9-23(22)30(25)10-5-11-32-4/h6-9,13-15H,5,10-12H2,1-4H3.
What are the key properties of 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 472.03 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfanylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 145173267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).