4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C25H26ClN3OS — CID 122642086

IUPAC4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(Cl)cc1)n2C1CCSC1
InChIInChI=1S/C25H26ClN3OS/c1-15(12-18-4-7-20(26)8-5-18)25-27-22-13-19(24-16(2)28-30-17(24)3)6-9-23(22)29(25)21-10-11-31-14-21/h4-9,13,15,21H,10-12,14H2,1-3H3
InChIKeySVFFWMHSOPSASJ-UHFFFAOYSA-N
MW452.02 g/mol
LogP6.99
Rot. Bonds5

About 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122642086) has the molecular formula C25H26ClN3OS and a molecular weight of 452.02 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122642086
Molecular FormulaC25H26ClN3OS
Molecular Weight452.02 g/mol
Exact Mass451.15
IUPAC Name4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(Cl)cc1)n2C1CCSC1
InChIInChI=1S/C25H26ClN3OS/c1-15(12-18-4-7-20(26)8-5-18)25-27-22-13-19(24-16(2)28-30-17(24)3)6-9-23(22)29(25)21-10-11-31-14-21/h4-9,13,15,21H,10-12,14H2,1-3H3
InChIKeySVFFWMHSOPSASJ-UHFFFAOYSA-N
XLogP6.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[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
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
3,5-dimethyl-4-[1-(oxan-4-yl)-2-(1-pyridin-2-ylpropan-2-yl)benzimidazol-5-yl]-1,2-oxazole
CID 122642106
4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642170
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(thian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 155065885
2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole
CID 114281467
2-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole
CID 103063846
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzimidazol-1-yl]methyl]phenol
CID 90667393
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828
N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline
CID 176970173

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122642086) is 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(Cl)cc1)n2C1CCSC1.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is SVFFWMHSOPSASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3OS/c1-15(12-18-4-7-20(26)8-5-18)25-27-22-13-19(24-16(2)28-30-17(24)3)6-9-23(22)29(25)21-10-11-31-14-21/h4-9,13,15,21H,10-12,14H2,1-3H3.
What are the key properties of 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 452.02 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122642086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).