N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide

C22H18FN3O2S — CID 35397536

IUPACN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C22H18FN3O2S/c1-25-18-12-17(24-21(27)14-8-10-15(23)11-9-14)20(13-19(18)26(2)22(25)28)29-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,27)
InChIKeyUQDZYSXQKGAUDP-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.42
Rot. Bonds4

About N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide

N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide (PubChem CID 35397536) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide
PubChem CID35397536
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C22H18FN3O2S/c1-25-18-12-17(24-21(27)14-8-10-15(23)11-9-14)20(13-19(18)26(2)22(25)28)29-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,27)
InChIKeyUQDZYSXQKGAUDP-UHFFFAOYSA-N
XLogP4.42
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.42
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
1-(2-Fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 16016653
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
1-(5-Benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(diethylamino)ethyl]urea
CID 16011720
4-(4-Fluorophenyl)-N-(10-methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-piperazinecarboxamide
CID 16016967
4-(2-Fluorophenyl)-N-(10-methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-piperazinecarboxamide
CID 16016969
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-2,3-dihydroindole-1-carboxamide
CID 6623714
2-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzamide
CID 35397741
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide (CID 35397536) is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide is Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide?
The InChIKey is UQDZYSXQKGAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-25-18-12-17(24-21(27)14-8-10-15(23)11-9-14)20(13-19(18)26(2)22(25)28)29-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,27).
What are the key properties of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide?
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide has a molecular weight of 407.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzamide is sourced from PubChem (CID 35397536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).