8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H23N5O5S — CID 59588609

IUPAC8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccn2c(C(=O)NC(CO)c3cccnc3)c(-c3ccsc3)nc12
InChIInChI=1S/C28H23N5O5S/c34-14-21(18-3-1-8-29-13-18)31-28(36)25-24(19-7-10-39-15-19)32-26-20(4-2-9-33(25)26)27(35)30-12-17-5-6-22-23(11-17)38-16-37-22/h1-11,13,15,21,34H,12,14,16H2,(H,30,35)(H,31,36)
InChIKeyCMXPZVAGZIYWAM-UHFFFAOYSA-N
MW541.59 g/mol
LogP3.58
Rot. Bonds8

About 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588609) has the molecular formula C28H23N5O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588609
Molecular FormulaC28H23N5O5S
Molecular Weight541.59 g/mol
Exact Mass541.14
IUPAC Name8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccn2c(C(=O)NC(CO)c3cccnc3)c(-c3ccsc3)nc12
InChIInChI=1S/C28H23N5O5S/c34-14-21(18-3-1-8-29-13-18)31-28(36)25-24(19-7-10-39-15-19)32-26-20(4-2-9-33(25)26)27(35)30-12-17-5-6-22-23(11-17)38-16-37-22/h1-11,13,15,21,34H,12,14,16H2,(H,30,35)(H,31,36)
InChIKeyCMXPZVAGZIYWAM-UHFFFAOYSA-N
XLogP3.58
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588609) is 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cccn2c(C(=O)NC(CO)c3cccnc3)c(-c3ccsc3)nc12.
What is the InChIKey of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is CMXPZVAGZIYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5S/c34-14-21(18-3-1-8-29-13-18)31-28(36)25-24(19-7-10-39-15-19)32-26-20(4-2-9-33(25)26)27(35)30-12-17-5-6-22-23(11-17)38-16-37-22/h1-11,13,15,21,34H,12,14,16H2,(H,30,35)(H,31,36).
What are the key properties of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 541.59 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).