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

C20H22FN3O2S — CID 35397662

IUPACN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1cccc(F)c1)n(C)c(=O)n2C
InChIInChI=1S/C20H22FN3O2S/c1-4-5-9-27-18-12-17-16(23(2)20(26)24(17)3)11-15(18)22-19(25)13-7-6-8-14(21)10-13/h6-8,10-12H,4-5,9H2,1-3H3,(H,22,25)
InChIKeyRNJNTAXGLOHSOD-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.16
Rot. Bonds6

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

N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide (PubChem CID 35397662) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide
PubChem CID35397662
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1cccc(F)c1)n(C)c(=O)n2C
InChIInChI=1S/C20H22FN3O2S/c1-4-5-9-27-18-12-17-16(23(2)20(26)24(17)3)11-15(18)22-19(25)13-7-6-8-14(21)10-13/h6-8,10-12H,4-5,9H2,1-3H3,(H,22,25)
InChIKeyRNJNTAXGLOHSOD-UHFFFAOYSA-N
XLogP4.16
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.16
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)-3-fluorobenzamide?
The IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide (CID 35397662) is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
The canonical SMILES for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide is CCCCSc1cc2c(cc1NC(=O)c1cccc(F)c1)n(C)c(=O)n2C.
What is the InChIKey of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
The InChIKey is RNJNTAXGLOHSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-4-5-9-27-18-12-17-16(23(2)20(26)24(17)3)11-15(18)22-19(25)13-7-6-8-14(21)10-13/h6-8,10-12H,4-5,9H2,1-3H3,(H,22,25).
What are the key properties of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide has a molecular weight of 387.48 g/mol, XLogP of 4.16, 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)-3-fluorobenzamide is sourced from PubChem (CID 35397662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).