8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C27H28N4O5S — CID 59588670

IUPAC8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cccn12
InChIInChI=1S/C27H28N4O5S/c1-16(2)10-19(13-32)29-27(34)24-23(18-7-9-37-14-18)30-25-20(4-3-8-31(24)25)26(33)28-12-17-5-6-21-22(11-17)36-15-35-21/h3-9,11,14,16,19,32H,10,12-13,15H2,1-2H3,(H,28,33)(H,29,34)/t19-/m0/s1
InChIKeyNXSRCBHOTBDVIU-IBGZPJMESA-N
MW520.61 g/mol
LogP3.86
Rot. Bonds9

About 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588670) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588670
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cccn12
InChIInChI=1S/C27H28N4O5S/c1-16(2)10-19(13-32)29-27(34)24-23(18-7-9-37-14-18)30-25-20(4-3-8-31(24)25)26(33)28-12-17-5-6-21-22(11-17)36-15-35-21/h3-9,11,14,16,19,32H,10,12-13,15H2,1-2H3,(H,28,33)(H,29,34)/t19-/m0/s1
InChIKeyNXSRCBHOTBDVIU-IBGZPJMESA-N
XLogP3.86
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588670) is 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-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-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cccn12.
What is the InChIKey of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is NXSRCBHOTBDVIU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-16(2)10-19(13-32)29-27(34)24-23(18-7-9-37-14-18)30-25-20(4-3-8-31(24)25)26(33)28-12-17-5-6-21-22(11-17)36-15-35-21/h3-9,11,14,16,19,32H,10,12-13,15H2,1-2H3,(H,28,33)(H,29,34)/t19-/m0/s1.
What are the key properties of 8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.86, 9 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-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).