N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide

C22H23F2N3O2S — CID 35397621

IUPACN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide
SMILESCn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3c(F)cccc3F)cc21
InChIInChI=1S/C22H23F2N3O2S/c1-26-17-11-16(25-21(28)20-14(23)9-6-10-15(20)24)19(12-18(17)27(2)22(26)29)30-13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,25,28)
InChIKeyUHJKYHDNFKGMGE-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.83
Rot. Bonds4

About N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide

N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide (PubChem CID 35397621) has the molecular formula C22H23F2N3O2S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide
PubChem CID35397621
Molecular FormulaC22H23F2N3O2S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide
SMILESCn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3c(F)cccc3F)cc21
InChIInChI=1S/C22H23F2N3O2S/c1-26-17-11-16(25-21(28)20-14(23)9-6-10-15(20)24)19(12-18(17)27(2)22(26)29)30-13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,25,28)
InChIKeyUHJKYHDNFKGMGE-UHFFFAOYSA-N
XLogP4.83
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-isopropylsulfanyl-benzamide
CID 6498925
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-ethylsulfanylbenzamide
CID 6473670
N-[1,3-Diethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50773109
N-[1,3-Dimethyl-2-oxo-6-(propan-2-ylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzamide
CID 50773270
N-[1,3-Dimethyl-2-oxo-6-(propan-2-ylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50773470
N-[6-(Benzenesulfonyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2,6-difluorobenzamide
CID 50824186
2-(2-Chlorophenyl)-N-[6-(4-fluorobenzenesulfonyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]acetamide
CID 50824193
3-[1-[2-[(2-fluorophenyl)methylsulfanyl]benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 17408820
3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-5-[2-(dimethylamino)ethylsulfanyl]-1H-benzimidazol-2-one
CID 21937704
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfanyl]ethyl]pyridine-3-carboxamide
CID 59362369
2-(4-ethylsulfinylphenyl)-N-[1-[1-(4-fluorophenyl)ethyl]-2-oxo-3H-benzimidazol-5-yl]acetamide
CID 145232075
1-[(6aR,10aS)-2-ethylsulfanyl-6-oxo-11-(2,2,2-trifluoroacetyl)-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
CID 23726504

Frequently Asked Questions

What is the IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide (CID 35397621) is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide is Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3c(F)cccc3F)cc21.
What is the InChIKey of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
The InChIKey is UHJKYHDNFKGMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S/c1-26-17-11-16(25-21(28)20-14(23)9-6-10-15(20)24)19(12-18(17)27(2)22(26)29)30-13-7-4-3-5-8-13/h6,9-13H,3-5,7-8H2,1-2H3,(H,25,28).
What are the key properties of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide has a molecular weight of 431.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 35397621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).