N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide

C24H29N3O5S — CID 163242183

IUPACN-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
SMILESCC(C)Oc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CS(=O)(=O)C4)ccc32)c1
InChIInChI=1S/C24H29N3O5S/c1-15(2)26-21-11-17(22(28)25-24(5)13-33(30,31)14-24)9-10-20(21)27(23(26)29)18-7-6-8-19(12-18)32-16(3)4/h6-12,15-16H,13-14H2,1-5H3,(H,25,28)
InChIKeyVUGRXRUGBFQPMU-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.08
Rot. Bonds6

About N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide

N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide (PubChem CID 163242183) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
PubChem CID163242183
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
SMILESCC(C)Oc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CS(=O)(=O)C4)ccc32)c1
InChIInChI=1S/C24H29N3O5S/c1-15(2)26-21-11-17(22(28)25-24(5)13-33(30,31)14-24)9-10-20(21)27(23(26)29)18-7-6-8-19(12-18)32-16(3)4/h6-12,15-16H,13-14H2,1-5H3,(H,25,28)
InChIKeyVUGRXRUGBFQPMU-UHFFFAOYSA-N
XLogP3.08
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S)-butan-2-yl]-1-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 163200523
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163200527
1-[3-(difluoromethoxy)phenyl]-N-(3-methylthiolan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 175457208
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-(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-(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-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457154
1-[3-(difluoromethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 164735102
1-[3-(1-fluoroethoxy)phenyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 165031529
1-[3-(difluoromethoxy)phenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 174231260
1-[3-(difluoromethoxy)phenyl]-3-ethyl-N-(4-methylthian-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 175457159

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide (CID 163242183) is N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide is CC(C)Oc1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CS(=O)(=O)C4)ccc32)c1.
What is the InChIKey of N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is VUGRXRUGBFQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15(2)26-21-11-17(22(28)25-24(5)13-33(30,31)14-24)9-10-20(21)27(23(26)29)18-7-6-8-19(12-18)32-16(3)4/h6-12,15-16H,13-14H2,1-5H3,(H,25,28).
What are the key properties of N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide?
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 163242183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).