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

C25H27ClFN3O3S — CID 122642170

IUPAC4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(Cl)c(F)c1)n2CCCS(C)(=O)=O
InChIInChI=1S/C25H27ClFN3O3S/c1-15(12-18-6-8-20(26)21(27)13-18)25-28-22-14-19(24-16(2)29-33-17(24)3)7-9-23(22)30(25)10-5-11-34(4,31)32/h6-9,13-15H,5,10-12H2,1-4H3
InChIKeyRWAOOAQJCDUFFD-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.88
Rot. Bonds8

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

4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122642170) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122642170
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC Name4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(Cl)c(F)c1)n2CCCS(C)(=O)=O
InChIInChI=1S/C25H27ClFN3O3S/c1-15(12-18-6-8-20(26)21(27)13-18)25-28-22-14-19(24-16(2)29-33-17(24)3)7-9-23(22)30(25)10-5-11-34(4,31)32/h6-9,13-15H,5,10-12H2,1-4H3
InChIKeyRWAOOAQJCDUFFD-UHFFFAOYSA-N
XLogP5.88
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine;4-[2-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 160727596
4-[2-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122649160
4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642086
4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642178
(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 122642129
3-[2-[1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 122642123
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzimidazol-1-yl]methyl]phenol
CID 90667393
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
3-(4-chloro-3-fluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-pyrrolidin-3-yl]amino]phenyl]-2-methylpropanamide
CID 145173255
5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
CID 67992646
(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine
CID 163526880
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)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-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122642170) is 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)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-methylsulfonylpropyl)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-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(Cl)c(F)c1)n2CCCS(C)(=O)=O.
What is the InChIKey of 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is RWAOOAQJCDUFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-15(12-18-6-8-20(26)21(27)13-18)25-28-22-14-19(24-16(2)29-33-17(24)3)7-9-23(22)30(25)10-5-11-34(4,31)32/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-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 504.03 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122642170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).