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

C41H48F4N6O7S2 — CID 160727596

IUPAC4-(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
SMILESCc1noc(C)c1-c1ccc(NCCCS(C)(=O)=O)c(N)c1.Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)(F)F)c(F)c1)n2CCCS(C)(=O)=O
InChIInChI=1S/C26H27F4N3O4S.C15H21N3O3S/c1-15(12-18-6-9-23(20(27)13-18)36-26(28,29)30)25-31-21-14-19(24-16(2)32-37-17(24)3)7-8-22(21)33(25)10-5-11-38(4,34)35;1-10-15(11(2)21-18-10)12-5-6-14(13(16)9-12)17-7-4-8-22(3,19)20/h6-9,13-15H,5,10-12H2,1-4H3;5-6,9,17H,4,7-8,16H2,1-3H3
InChIKeyRTXKFRIBKLCQKU-UHFFFAOYSA-N
MW877.00 g/mol
LogP8.51
Rot. Bonds15

About 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

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 (PubChem CID 160727596) has the molecular formula C41H48F4N6O7S2 and a molecular weight of 877.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID160727596
Molecular FormulaC41H48F4N6O7S2
Molecular Weight877.00 g/mol
Exact Mass876.30
IUPAC Name4-(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
SMILESCc1noc(C)c1-c1ccc(NCCCS(C)(=O)=O)c(N)c1.Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)(F)F)c(F)c1)n2CCCS(C)(=O)=O
InChIInChI=1S/C26H27F4N3O4S.C15H21N3O3S/c1-15(12-18-6-9-23(20(27)13-18)36-26(28,29)30)25-31-21-14-19(24-16(2)32-37-17(24)3)7-8-22(21)33(25)10-5-11-38(4,34)35;1-10-15(11(2)21-18-10)12-5-6-14(13(16)9-12)17-7-4-8-22(3,19)20/h6-9,13-15H,5,10-12H2,1-4H3;5-6,9,17H,4,7-8,16H2,1-3H3
InChIKeyRTXKFRIBKLCQKU-UHFFFAOYSA-N
XLogP8.51
TPSA185.44 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.00
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-(4-chloro-3-fluorophenyl)propan-2-yl]-1-(3-methylsulfonylpropyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642170
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethoxy)aniline
CID 156621301
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-[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-[1-(4-chlorophenyl)propan-2-yl]-1-(thiolan-3-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642086
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 161031685
(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
5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
CID 67992646
4-bromo-2-chloroaniline;4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline;2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2,2,2-trifluoroethyl)aniline;3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 158532101

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1ccc(NCCCS(C)(=O)=O)c(N)c1.Cc1noc(C)c1-c1ccc2c(c1)nc(C(C)Cc1ccc(OC(F)(F)F)c(F)c1)n2CCCS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is RTXKFRIBKLCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O4S.C15H21N3O3S/c1-15(12-18-6-9-23(20(27)13-18)36-26(28,29)30)25-31-21-14-19(24-16(2)32-37-17(24)3)7-8-22(21)33(25)10-5-11-38(4,34)35;1-10-15(11(2)21-18-10)12-5-6-14(13(16)9-12)17-7-4-8-22(3,19)20/h6-9,13-15H,5,10-12H2,1-4H3;5-6,9,17H,4,7-8,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 877.00 g/mol, XLogP of 8.51, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160727596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).