N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide

C27H26N6O3S — CID 58163867

IUPACN-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
SMILESCOCCOc1ccc2nc(C)c(-c3csc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)n2c1
InChIInChI=1S/C27H26N6O3S/c1-17-25(33-15-20(36-14-13-35-2)11-12-24(33)29-17)23-16-37-27(32-23)30-19-9-7-18(8-10-19)26(34)31-22-6-4-3-5-21(22)28/h3-12,15-16H,13-14,28H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyJMDSGZBGZRYYGN-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.37
Rot. Bonds9

About N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 58163867) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
PubChem CID58163867
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC NameN-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
SMILESCOCCOc1ccc2nc(C)c(-c3csc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)n2c1
InChIInChI=1S/C27H26N6O3S/c1-17-25(33-15-20(36-14-13-35-2)11-12-24(33)29-17)23-16-37-27(32-23)30-19-9-7-18(8-10-19)26(34)31-22-6-4-3-5-21(22)28/h3-12,15-16H,13-14,28H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyJMDSGZBGZRYYGN-UHFFFAOYSA-N
XLogP5.37
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide (CID 58163867) is N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide is COCCOc1ccc2nc(C)c(-c3csc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)n2c1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?
The InChIKey is JMDSGZBGZRYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-17-25(33-15-20(36-14-13-35-2)11-12-24(33)29-17)23-16-37-27(32-23)30-19-9-7-18(8-10-19)26(34)31-22-6-4-3-5-21(22)28/h3-12,15-16H,13-14,28H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?
N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 514.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 58163867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).