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

C24H29FN4O5S — CID 163242121

IUPAC1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCOc1cc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c(F)cn1
InChIInChI=1S/C24H29FN4O5S/c1-5-34-21-13-19(17(25)14-26-21)29-18-7-6-16(12-20(18)28(15(2)3)23(29)31)22(30)27-24(4)8-10-35(32,33)11-9-24/h6-7,12-15H,5,8-11H2,1-4H3,(H,27,30)
InChIKeyBYDLCYKFFDIDNQ-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.00
Rot. Bonds6

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

1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163242121) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163242121
Molecular FormulaC24H29FN4O5S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCOc1cc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c(F)cn1
InChIInChI=1S/C24H29FN4O5S/c1-5-34-21-13-19(17(25)14-26-21)29-18-7-6-16(12-20(18)28(15(2)3)23(29)31)22(30)27-24(4)8-10-35(32,33)11-9-24/h6-7,12-15H,5,8-11H2,1-4H3,(H,27,30)
InChIKeyBYDLCYKFFDIDNQ-UHFFFAOYSA-N
XLogP3.00
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
CID 164735104
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 174231243
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165069744
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
CID 165110326
1-(3-fluorophenyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 163200527
1-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(1,1-dihydroxy-4-methylthian-4-yl)-6-fluoro-3-(3-hydroxy-3-methylbutan-2-yl)-2-oxobenzimidazole-5-carboxamide
CID 174231255
4-bromo-2-(difluoromethoxy)-5-fluoropyridine;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one;1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-2-oxo-3-propan-2-ylbenzimidazole-5-carboxylate;4-methyl-1,1-dioxothian-4-amine;methyl 2-oxo-1-propan-2-yl-3H-indole-6-carboxylate
CID 164998868
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
N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxo-3-propan-2-yl-1-(3-propan-2-yloxyphenyl)benzimidazole-5-carboxamide
CID 163242183
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-[5-(difluoromethoxy)-3-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 174231258

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 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) is 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CCOc1cc(-n2c(=O)n(C(C)C)c3cc(C(=O)NC4(C)CCS(=O)(=O)CC4)ccc32)c(F)cn1.
What is the InChIKey of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is BYDLCYKFFDIDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-5-34-21-13-19(17(25)14-26-21)29-18-7-6-16(12-20(18)28(15(2)3)23(29)31)22(30)27-24(4)8-10-35(32,33)11-9-24/h6-7,12-15H,5,8-11H2,1-4H3,(H,27,30).
What are the key properties of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163242121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).