1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one

C26H35N5O4S — CID 89496708

IUPAC1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCCS(=O)(=O)CC(=O)N1CCN(c2cccc(-c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)c2)CC1
InChIInChI=1S/C26H35N5O4S/c1-6-36(34,35)17-23(32)30-14-12-29(13-15-30)20-9-7-8-19(16-20)21-10-11-22-24(27-21)28(5)25(33)31(22)18-26(2,3)4/h7-11,16H,6,12-15,17-18H2,1-5H3
InChIKeyIVQODHWDYBALOH-UHFFFAOYSA-N
MW513.66 g/mol
LogP2.53
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 89496708) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID89496708
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCCS(=O)(=O)CC(=O)N1CCN(c2cccc(-c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)c2)CC1
InChIInChI=1S/C26H35N5O4S/c1-6-36(34,35)17-23(32)30-14-12-29(13-15-30)20-9-7-8-19(16-20)21-10-11-22-24(27-21)28(5)25(33)31(22)18-26(2,3)4/h7-11,16H,6,12-15,17-18H2,1-5H3
InChIKeyIVQODHWDYBALOH-UHFFFAOYSA-N
XLogP2.53
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,2-dimethylpropyl)-3-methyl-5-[5-(morpholine-4-carbonyl)-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
CID 54761745
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749
1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
CID 50784546
5-(1-acetylpiperidin-3-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71475565
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
2-methoxy-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59568242
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
CID 118565768
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
CID 46377655
2-[(4-chlorophenyl)methylsulfonyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17225044
1-(2,2-dimethylpropyl)-3-methyl-5-[6-(2-methylpyrazol-3-yl)oxy-2-pyridinyl]benzimidazol-2-one
CID 66750020
1-(2,2-dimethylpropyl)-3-methyl-5-(6-methyl-2-azabicyclo[2.2.2]oct-5-en-5-yl)imidazo[4,5-b]pyridin-2-one
CID 71135235

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 89496708) is 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one is CCS(=O)(=O)CC(=O)N1CCN(c2cccc(-c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)c2)CC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is IVQODHWDYBALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-6-36(34,35)17-23(32)30-14-12-29(13-15-30)20-9-7-8-19(16-20)21-10-11-22-24(27-21)28(5)25(33)31(22)18-26(2,3)4/h7-11,16H,6,12-15,17-18H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 513.66 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 89496708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).