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

C20H21F2N3O2S — CID 50744077

IUPACN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1c(F)cccc1F)n(C)c(=O)n2C
InChIInChI=1S/C20H21F2N3O2S/c1-4-5-9-28-17-11-16-15(24(2)20(27)25(16)3)10-14(17)23-19(26)18-12(21)7-6-8-13(18)22/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,26)
InChIKeyGEOOMYCHLPKFMO-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.30
Rot. Bonds6

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

N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide (PubChem CID 50744077) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide
PubChem CID50744077
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1c(F)cccc1F)n(C)c(=O)n2C
InChIInChI=1S/C20H21F2N3O2S/c1-4-5-9-28-17-11-16-15(24(2)20(27)25(16)3)10-14(17)23-19(26)18-12(21)7-6-8-13(18)22/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,26)
InChIKeyGEOOMYCHLPKFMO-UHFFFAOYSA-N
XLogP4.30
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide (CID 50744077) is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide is CCCCSc1cc2c(cc1NC(=O)c1c(F)cccc1F)n(C)c(=O)n2C.
What is the InChIKey of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
The InChIKey is GEOOMYCHLPKFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-4-5-9-28-17-11-16-15(24(2)20(27)25(16)3)10-14(17)23-19(26)18-12(21)7-6-8-13(18)22/h6-8,10-11H,4-5,9H2,1-3H3,(H,23,26).
What are the key properties of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide?
N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide has a molecular weight of 405.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 50744077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).