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

C20H22FN3O2S — CID 50744082

IUPACN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1ccccc1F)n(C)c(=O)n2C
InChIInChI=1S/C20H22FN3O2S/c1-4-5-10-27-18-12-17-16(23(2)20(26)24(17)3)11-15(18)22-19(25)13-8-6-7-9-14(13)21/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,25)
InChIKeyBOSPLOWYRXSTBJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.16
Rot. Bonds6

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

N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide (PubChem CID 50744082) 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)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide
PubChem CID50744082
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide
SMILESCCCCSc1cc2c(cc1NC(=O)c1ccccc1F)n(C)c(=O)n2C
InChIInChI=1S/C20H22FN3O2S/c1-4-5-10-27-18-12-17-16(23(2)20(26)24(17)3)11-15(18)22-19(25)13-8-6-7-9-14(13)21/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,25)
InChIKeyBOSPLOWYRXSTBJ-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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Related Compounds

N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-isopropylsulfanyl-benzamide
CID 6498925
N-(10-Methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-pyrrolidinecarboxamide
CID 3236612
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluorobenzamide
CID 6458673
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-ethylsulfanylbenzamide
CID 6473670
N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-4-fluorobenzamide
CID 2982904
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-[(4-methylphenyl)thio]acetamide
CID 2983864
1-[(1-Ethylpyrrolidin-2-yl)methyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 22511584
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
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 11340432

Frequently Asked Questions

What is the IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide?
The IUPAC name of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide (CID 50744082) is N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide?
The canonical SMILES for N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide is CCCCSc1cc2c(cc1NC(=O)c1ccccc1F)n(C)c(=O)n2C.
What is the InChIKey of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide?
The InChIKey is BOSPLOWYRXSTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-4-5-10-27-18-12-17-16(23(2)20(26)24(17)3)11-15(18)22-19(25)13-8-6-7-9-14(13)21/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,25).
What are the key properties of N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-fluorobenzamide?
N-(6-butylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-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)-2-fluorobenzamide is sourced from PubChem (CID 50744082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).