1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C23H26FN3O4S — CID 163200527

IUPAC1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26FN3O4S/c1-15(2)26-20-13-16(21(28)25-23(3)9-11-32(30,31)12-10-23)7-8-19(20)27(22(26)29)18-6-4-5-17(24)14-18/h4-8,13-15H,9-12H2,1-3H3,(H,25,28)
InChIKeyPCALPYHHBXHXDR-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.21
Rot. Bonds4

About 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163200527) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163200527
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26FN3O4S/c1-15(2)26-20-13-16(21(28)25-23(3)9-11-32(30,31)12-10-23)7-8-19(20)27(22(26)29)18-6-4-5-17(24)14-18/h4-8,13-15H,9-12H2,1-3H3,(H,25,28)
InChIKeyPCALPYHHBXHXDR-UHFFFAOYSA-N
XLogP3.21
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
1-[3-(2,2-difluoroethoxy)phenyl]-3-[(2R)-3-hydroxy-3-methylbutan-2-yl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200548
3-[3-(difluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 163200596
1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163242121
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
CID 164988496
3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-oxo-1-propan-2-ylimidazo[4,5-b]pyridine-6-carboxamide
CID 163200580
1-[3-(difluoromethoxy)phenyl]-3-[(2R)-3-fluorobutan-2-yl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]benzimidazol-2-one
CID 164949672
1-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
1-[5-(difluoromethoxy)-3-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 174231258
3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzimidazol-2-one
CID 165092417

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 163200527) is 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cccc(F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is PCALPYHHBXHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-15(2)26-20-13-16(21(28)25-23(3)9-11-32(30,31)12-10-23)7-8-19(20)27(22(26)29)18-6-4-5-17(24)14-18/h4-8,13-15H,9-12H2,1-3H3,(H,25,28).
What are the key properties of 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163200527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).