4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one

C25H29FN2O4S — CID 165016040

IUPAC4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(C(C)C)c3c(F)c(C(=O)CC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C25H29FN2O4S/c1-16(2)27-23-20(28(24(27)30)18-7-5-6-17(3)14-18)9-8-19(22(23)26)21(29)15-25(4)10-12-33(31,32)13-11-25/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyKKWSYIBFIKZYNO-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.61
Rot. Bonds5

About 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one

4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one (PubChem CID 165016040) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
PubChem CID165016040
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one
SMILESCc1cccc(-n2c(=O)n(C(C)C)c3c(F)c(C(=O)CC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C25H29FN2O4S/c1-16(2)27-23-20(28(24(27)30)18-7-5-6-17(3)14-18)9-8-19(22(23)26)21(29)15-25(4)10-12-33(31,32)13-11-25/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyKKWSYIBFIKZYNO-UHFFFAOYSA-N
XLogP4.61
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one (CID 165016040) is 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one is Cc1cccc(-n2c(=O)n(C(C)C)c3c(F)c(C(=O)CC4(C)CCS(=O)(=O)CC4)ccc32)c1.
What is the InChIKey of 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is KKWSYIBFIKZYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-16(2)27-23-20(28(24(27)30)18-7-5-6-17(3)14-18)9-8-19(22(23)26)21(29)15-25(4)10-12-33(31,32)13-11-25/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one?
4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 472.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-(3-methylphenyl)-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 165016040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).