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

C29H30N4O5S — CID 25098342

IUPAC8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-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)NC3(c4ccc5c(c4)OCO5)CC3)cccn12
InChIInChI=1S/C29H30N4O5S/c1-17(2)12-20(14-34)30-28(36)25-24(18-7-11-39-15-18)31-26-21(4-3-10-33(25)26)27(35)32-29(8-9-29)19-5-6-22-23(13-19)38-16-37-22/h3-7,10-11,13,15,17,20,34H,8-9,12,14,16H2,1-2H3,(H,30,36)(H,32,35)/t20-/m1/s1
InChIKeyDHIYGEPEIODWLH-HXUWFJFHSA-N
MW546.65 g/mol
LogP4.35
Rot. Bonds9

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

8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25098342) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25098342
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-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)NC3(c4ccc5c(c4)OCO5)CC3)cccn12
InChIInChI=1S/C29H30N4O5S/c1-17(2)12-20(14-34)30-28(36)25-24(18-7-11-39-15-18)31-26-21(4-3-10-33(25)26)27(35)32-29(8-9-29)19-5-6-22-23(13-19)38-16-37-22/h3-7,10-11,13,15,17,20,34H,8-9,12,14,16H2,1-2H3,(H,30,36)(H,32,35)/t20-/m1/s1
InChIKeyDHIYGEPEIODWLH-HXUWFJFHSA-N
XLogP4.35
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-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-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25098342) is 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-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-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-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)NC3(c4ccc5c(c4)OCO5)CC3)cccn12.
What is the InChIKey of 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is DHIYGEPEIODWLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-17(2)12-20(14-34)30-28(36)25-24(18-7-11-39-15-18)31-26-21(4-3-10-33(25)26)27(35)32-29(8-9-29)19-5-6-22-23(13-19)38-16-37-22/h3-7,10-11,13,15,17,20,34H,8-9,12,14,16H2,1-2H3,(H,30,36)(H,32,35)/t20-/m1/s1.
What are the key properties of 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 546.65 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25098342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).