1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one

C23H38N4O3S — CID 123157919

IUPAC1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCCCCC(CCN1CCS(=O)(=O)CC1)c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C23H38N4O3S/c1-6-7-8-18(11-12-26-13-15-31(29,30)16-14-26)19-9-10-20-21(24-19)25(5)22(28)27(20)17-23(2,3)4/h9-10,18H,6-8,11-17H2,1-5H3
InChIKeyLRGIHWVYXWRNSN-UHFFFAOYSA-N
MW450.65 g/mol
LogP3.18
Rot. Bonds8

About 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 123157919) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID123157919
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Name1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCCCCC(CCN1CCS(=O)(=O)CC1)c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C23H38N4O3S/c1-6-7-8-18(11-12-26-13-15-31(29,30)16-14-26)19-9-10-20-21(24-19)25(5)22(28)27(20)17-23(2,3)4/h9-10,18H,6-8,11-17H2,1-5H3
InChIKeyLRGIHWVYXWRNSN-UHFFFAOYSA-N
XLogP3.18
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 71140714
1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 123800623
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-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)imidazo[4,5-b]pyridin-2-one
CID 54761226
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71136196
5-[1-[cyclopentyl(hydroxy)methyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 123617562
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749
1-(2,2-dimethylpropyl)-3-methyl-5-piperidin-3-ylimidazo[4,5-b]pyridin-2-one
CID 71136197
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
1-(2,2-dimethylpropyl)-5-[3-[4-(2-ethylsulfonylacetyl)piperazin-1-yl]phenyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 89496708
1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691836

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 123157919) is 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one is CCCCC(CCN1CCS(=O)(=O)CC1)c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is LRGIHWVYXWRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-6-7-8-18(11-12-26-13-15-31(29,30)16-14-26)19-9-10-20-21(24-19)25(5)22(28)27(20)17-23(2,3)4/h9-10,18H,6-8,11-17H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 450.65 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 123157919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).