8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid

C43H43N9O7S3 — CID 159533138

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 159533138) has the molecular formula C43H43N9O7S3 and a molecular weight of 894.07 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 159533138
• Molecular Formula: C43H43N9O7S3
• Molecular Weight: 894.07 g/mol
• Exact Mass: 893.24
• IUPAC Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N(C)Cc3ccc4nc(N)sc4c3)cccn12.CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)O)cccn12
• InChI: InChI=1S/C26H26N6O3S2.C17H17N3O4S/c1-3-17(13-33)28-24(34)22-21(16-8-10-36-14-16)30-23-18(5-4-9-32(22)23)25(35)31(2)12-15-6-7-19-20(11-15)37-26(27)29-19;1-2-11(8-21)18-16(22)14-13(10-5-7-25-9-10)19-15-12(17(23)24)4-3-6-20(14)15/h4-11,14,17,33H,3,12-13H2,1-2H3,(H2,27,29)(H,28,34);3-7,9,11,21H,2,8H2,1H3,(H,18,22)(H,23,24)/t17-;11-/m00/s1
• InChIKey: MDGFIPQFNCJFDZ-GZXCOZKISA-N
• XLogP: 6.29
• TPSA: 229.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	894.07
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid?

The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid (CID 159533138) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid.

What is the SMILES notation for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid?

The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N(C)Cc3ccc4nc(N)sc4c3)cccn12.CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)O)cccn12.

What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid?

The InChIKey is MDGFIPQFNCJFDZ-GZXCOZKISA-N. The full InChI is InChI=1S/C26H26N6O3S2.C17H17N3O4S/c1-3-17(13-33)28-24(34)22-21(16-8-10-36-14-16)30-23-18(5-4-9-32(22)23)25(35)31(2)12-15-6-7-19-20(11-15)37-26(27)29-19;1-2-11(8-21)18-16(22)14-13(10-5-7-25-9-10)19-15-12(17(23)24)4-3-6-20(14)15/h4-11,14,17,33H,3,12-13H2,1-2H3,(H2,27,29)(H,28,34);3-7,9,11,21H,2,8H2,1H3,(H,18,22)(H,23,24)/t17-;11-/m00/s1.

What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid?

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 894.07 g/mol, XLogP of 6.29, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide;3-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 159533138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).