N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide

C24H22FN3O2S — CID 50773109

IUPACN-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide
SMILESCCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C24H22FN3O2S/c1-3-27-20-14-19(26-23(29)16-9-8-10-17(25)13-16)22(31-18-11-6-5-7-12-18)15-21(20)28(4-2)24(27)30/h5-15H,3-4H2,1-2H3,(H,26,29)
InChIKeyVQBQPEZYHQYLQP-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.39
Rot. Bonds6

About N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide

N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide (PubChem CID 50773109) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide
PubChem CID50773109
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC NameN-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide
SMILESCCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C24H22FN3O2S/c1-3-27-20-14-19(26-23(29)16-9-8-10-17(25)13-16)22(31-18-11-6-5-7-12-18)15-21(20)28(4-2)24(27)30/h5-15H,3-4H2,1-2H3,(H,26,29)
InChIKeyVQBQPEZYHQYLQP-UHFFFAOYSA-N
XLogP5.39
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
The IUPAC name of N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide (CID 50773109) is N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
The canonical SMILES for N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide is CCn1c(=O)n(CC)c2cc(Sc3ccccc3)c(NC(=O)c3cccc(F)c3)cc21.
What is the InChIKey of N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
The InChIKey is VQBQPEZYHQYLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-3-27-20-14-19(26-23(29)16-9-8-10-17(25)13-16)22(31-18-11-6-5-7-12-18)15-21(20)28(4-2)24(27)30/h5-15H,3-4H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide has a molecular weight of 435.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide is sourced from PubChem (CID 50773109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).