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

C29H24N4O5S — CID 59588656

IUPAC8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccn2c(C(=O)N[C@H](CO)c3ccccc3)c(-c3ccsc3)nc12
InChIInChI=1S/C29H24N4O5S/c34-15-22(19-5-2-1-3-6-19)31-29(36)26-25(20-10-12-39-16-20)32-27-21(7-4-11-33(26)27)28(35)30-14-18-8-9-23-24(13-18)38-17-37-23/h1-13,16,22,34H,14-15,17H2,(H,30,35)(H,31,36)/t22-/m1/s1
InChIKeyPXQJVWRVTVQOOZ-JOCHJYFZSA-N
MW540.60 g/mol
LogP4.18
Rot. Bonds8

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

8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588656) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588656
Molecular FormulaC29H24N4O5S
Molecular Weight540.60 g/mol
Exact Mass540.15
IUPAC Name8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccn2c(C(=O)N[C@H](CO)c3ccccc3)c(-c3ccsc3)nc12
InChIInChI=1S/C29H24N4O5S/c34-15-22(19-5-2-1-3-6-19)31-29(36)26-25(20-10-12-39-16-20)32-27-21(7-4-11-33(26)27)28(35)30-14-18-8-9-23-24(13-18)38-17-37-23/h1-13,16,22,34H,14-15,17H2,(H,30,35)(H,31,36)/t22-/m1/s1
InChIKeyPXQJVWRVTVQOOZ-JOCHJYFZSA-N
XLogP4.18
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588656) is 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-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-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cccn2c(C(=O)N[C@H](CO)c3ccccc3)c(-c3ccsc3)nc12.
What is the InChIKey of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is PXQJVWRVTVQOOZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H24N4O5S/c34-15-22(19-5-2-1-3-6-19)31-29(36)26-25(20-10-12-39-16-20)32-27-21(7-4-11-33(26)27)28(35)30-14-18-8-9-23-24(13-18)38-17-37-23/h1-13,16,22,34H,14-15,17H2,(H,30,35)(H,31,36)/t22-/m1/s1.
What are the key properties of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 540.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(1S)-2-hydroxy-1-phenylethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).