4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C27H28ClF2N3O2S — CID 122642178

IUPAC4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)F)c(Cl)c1)n2C1CCSCC1
InChIInChI=1S/C27H28ClF2N3O2S/c1-15(12-18-4-7-24(21(28)13-18)34-27(29)30)26-31-22-14-19(25-16(2)32-35-17(25)3)5-6-23(22)33(26)20-8-10-36-11-9-20/h4-7,13-15,20,27H,8-12H2,1-3H3
InChIKeyMNCQSEKPEKAWAG-UHFFFAOYSA-N
MW532.06 g/mol
LogP7.98
Rot. Bonds7

About 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122642178) has the molecular formula C27H28ClF2N3O2S and a molecular weight of 532.06 g/mol. Its IUPAC name is 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122642178
Molecular FormulaC27H28ClF2N3O2S
Molecular Weight532.06 g/mol
Exact Mass531.16
IUPAC Name4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)F)c(Cl)c1)n2C1CCSCC1
InChIInChI=1S/C27H28ClF2N3O2S/c1-15(12-18-4-7-24(21(28)13-18)34-27(29)30)26-31-22-14-19(25-16(2)32-35-17(25)3)5-6-23(22)33(26)20-8-10-36-11-9-20/h4-7,13-15,20,27H,8-12H2,1-3H3
InChIKeyMNCQSEKPEKAWAG-UHFFFAOYSA-N
XLogP7.98
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2R)-1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(oxan-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122649160
(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
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
4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine
CID 102143971
(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
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
N-[1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]propyl]-3-fluoro-4-phosphanylaniline
CID 176970173
(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 167321137
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzimidazol-1-yl]methyl]phenol
CID 90667393

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 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) is 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)F)c(Cl)c1)n2C1CCSCC1.
What is the InChIKey of 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MNCQSEKPEKAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O2S/c1-15(12-18-4-7-24(21(28)13-18)34-27(29)30)26-31-22-14-19(25-16(2)32-35-17(25)3)5-6-23(22)33(26)20-8-10-36-11-9-20/h4-7,13-15,20,27H,8-12H2,1-3H3.
What are the key properties of 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 532.06 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122642178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).