8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid

C24H21N5O3S — CID 59588386

IUPAC8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCC(C)c1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2[nH]1
InChIInChI=1S/C24H21N5O3S/c1-13(2)21-26-17-6-5-14(10-18(17)27-21)11-25-23(30)16-4-3-8-29-20(24(31)32)19(28-22(16)29)15-7-9-33-12-15/h3-10,12-13H,11H2,1-2H3,(H,25,30)(H,26,27)(H,31,32)
InChIKeyPJCZIMLFPJZSTM-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.69
Rot. Bonds6

About 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid

8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 59588386) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID59588386
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCC(C)c1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2[nH]1
InChIInChI=1S/C24H21N5O3S/c1-13(2)21-26-17-6-5-14(10-18(17)27-21)11-25-23(30)16-4-3-8-29-20(24(31)32)19(28-22(16)29)15-7-9-33-12-15/h3-10,12-13H,11H2,1-2H3,(H,25,30)(H,26,27)(H,31,32)
InChIKeyPJCZIMLFPJZSTM-UHFFFAOYSA-N
XLogP4.69
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid (CID 59588386) is 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid is CC(C)c1nc2ccc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2[nH]1.
What is the InChIKey of 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is PJCZIMLFPJZSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-13(2)21-26-17-6-5-14(10-18(17)27-21)11-25-23(30)16-4-3-8-29-20(24(31)32)19(28-22(16)29)15-7-9-33-12-15/h3-10,12-13H,11H2,1-2H3,(H,25,30)(H,26,27)(H,31,32).
What are the key properties of 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid?
8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 59588386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).