2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

C19H22N4O5S2 — CID 58380668

IUPAC2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCC(n3c(=O)n(CC(=O)O)c4cccnc43)CC2)c(C)s1
InChIInChI=1S/C19H22N4O5S2/c1-12-10-16(13(2)29-12)30(27,28)21-8-5-14(6-9-21)23-18-15(4-3-7-20-18)22(19(23)26)11-17(24)25/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3,(H,24,25)
InChIKeyPCWNMHDDHYIQSJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.99
Rot. Bonds5

About 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 58380668) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID58380668
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCc1cc(S(=O)(=O)N2CCC(n3c(=O)n(CC(=O)O)c4cccnc43)CC2)c(C)s1
InChIInChI=1S/C19H22N4O5S2/c1-12-10-16(13(2)29-12)30(27,28)21-8-5-14(6-9-21)23-18-15(4-3-7-20-18)22(19(23)26)11-17(24)25/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3,(H,24,25)
InChIKeyPCWNMHDDHYIQSJ-UHFFFAOYSA-N
XLogP1.99
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (CID 58380668) is 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is Cc1cc(S(=O)(=O)N2CCC(n3c(=O)n(CC(=O)O)c4cccnc43)CC2)c(C)s1.
What is the InChIKey of 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is PCWNMHDDHYIQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-12-10-16(13(2)29-12)30(27,28)21-8-5-14(6-9-21)23-18-15(4-3-7-20-18)22(19(23)26)11-17(24)25/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 58380668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).