methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate

C23H28N4O4S2 — CID 42398108

IUPACmethyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1
InChIInChI=1S/C23H28N4O4S2/c1-31-23(28)21-19(10-14-32-21)33(29,30)26-12-8-17(9-13-26)27-20(15-16-5-2-3-6-16)25-18-7-4-11-24-22(18)27/h4,7,10-11,14,16-17H,2-3,5-6,8-9,12-13,15H2,1H3
InChIKeyPQXFRHBXHMVDIU-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 42398108) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID42398108
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC Namemethyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1
InChIInChI=1S/C23H28N4O4S2/c1-31-23(28)21-19(10-14-32-21)33(29,30)26-12-8-17(9-13-26)27-20(15-16-5-2-3-6-16)25-18-7-4-11-24-22(18)27/h4,7,10-11,14,16-17H,2-3,5-6,8-9,12-13,15H2,1H3
InChIKeyPQXFRHBXHMVDIU-UHFFFAOYSA-N
XLogP4.04
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 42398108) is methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1.
What is the InChIKey of methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is PQXFRHBXHMVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-31-23(28)21-19(10-14-32-21)33(29,30)26-12-8-17(9-13-26)27-20(15-16-5-2-3-6-16)25-18-7-4-11-24-22(18)27/h4,7,10-11,14,16-17H,2-3,5-6,8-9,12-13,15H2,1H3.
What are the key properties of methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 488.64 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 42398108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).