1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one

C18H24N6O4S — CID 91909927

IUPAC1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCOCCn1c(=O)n([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c2ncccc21
InChIInChI=1S/C18H24N6O4S/c1-21-12-16(20-13-21)29(26,27)22-8-4-5-14(11-22)24-17-15(6-3-7-19-17)23(18(24)25)9-10-28-2/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t14-/m0/s1
InChIKeySMTCFXOPOPODJZ-AWEZNQCLSA-N
MW420.50 g/mol
LogP0.60
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one

1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 91909927) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID91909927
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCOCCn1c(=O)n([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c2ncccc21
InChIInChI=1S/C18H24N6O4S/c1-21-12-16(20-13-21)29(26,27)22-8-4-5-14(11-22)24-17-15(6-3-7-19-17)23(18(24)25)9-10-28-2/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t14-/m0/s1
InChIKeySMTCFXOPOPODJZ-AWEZNQCLSA-N
XLogP0.60
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one (CID 91909927) is 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one is COCCn1c(=O)n([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c2ncccc21.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is SMTCFXOPOPODJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-21-12-16(20-13-21)29(26,27)22-8-4-5-14(11-22)24-17-15(6-3-7-19-17)23(18(24)25)9-10-28-2/h3,6-7,12-14H,4-5,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 420.50 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 91909927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).