3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate

C52H51N13O6S2 — CID 123457795

About 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate

3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 123457795) has the molecular formula C52H51N13O6S2 and a molecular weight of 1018.20 g/mol. Its IUPAC name is 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate
• PubChem CID: 123457795
• Molecular Formula: C52H51N13O6S2
• Molecular Weight: 1018.20 g/mol
• Exact Mass: 1017.35
• IUPAC Name: 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate
• SMILES: CNC(=O)c1ccc(Nc2nc(-c3c(C)nc4cc(C(=O)OC)ccn34)cs2)cc1.Cc1nc2cc(C(=O)NCCN3CCOCC3)ccn2c1-c1csc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1
• InChI: InChI=1S/C31H32N8O3S.C21H19N5O3S/c1-20-28(39-12-10-22(18-27(39)34-20)29(40)33-11-13-38-14-16-42-17-15-38)26-19-43-31(37-26)35-23-8-6-21(7-9-23)30(41)36-25-5-3-2-4-24(25)32;1-12-18(26-9-8-14(20(28)29-3)10-17(26)23-12)16-11-30-21(25-16)24-15-6-4-13(5-7-15)19(27)22-2/h2-10,12,18-19H,11,13-17,32H2,1H3,(H,33,40)(H,35,37)(H,36,41);4-11H,1-3H3,(H,22,27)(H,24,25)
• InChIKey: ROJCTJYJHZDYAZ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 236.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.20
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate?

The IUPAC name of 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate (CID 123457795) is 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate.

What is the SMILES notation for 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate?

The canonical SMILES for 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate is CNC(=O)c1ccc(Nc2nc(-c3c(C)nc4cc(C(=O)OC)ccn34)cs2)cc1.Cc1nc2cc(C(=O)NCCN3CCOCC3)ccn2c1-c1csc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1.

What is the InChIKey of 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate?

The InChIKey is ROJCTJYJHZDYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3S.C21H19N5O3S/c1-20-28(39-12-10-22(18-27(39)34-20)29(40)33-11-13-38-14-16-42-17-15-38)26-19-43-31(37-26)35-23-8-6-21(7-9-23)30(41)36-25-5-3-2-4-24(25)32;1-12-18(26-9-8-14(20(28)29-3)10-17(26)23-12)16-11-30-21(25-16)24-15-6-4-13(5-7-15)19(27)22-2/h2-10,12,18-19H,11,13-17,32H2,1H3,(H,33,40)(H,35,37)(H,36,41);4-11H,1-3H3,(H,22,27)(H,24,25).

What are the key properties of 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate?

3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 1018.20 g/mol, XLogP of 8.06, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-7-carboxamide;methyl 2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 123457795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).