8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C27H27BrN6O3S2 — CID 59588673

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588673) has the molecular formula C27H27BrN6O3S2 and a molecular weight of 627.59 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588673
• Molecular Formula: C27H27BrN6O3S2
• Molecular Weight: 627.59 g/mol
• Exact Mass: 626.08
• IUPAC Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cc(Br)cn12
• InChI: InChI=1S/C27H27BrN6O3S2/c1-14(2)7-18(12-35)31-26(37)23-22(16-5-6-38-13-16)33-24-19(9-17(28)11-34(23)24)25(36)30-10-15-3-4-20-21(8-15)39-27(29)32-20/h3-6,8-9,11,13-14,18,35H,7,10,12H2,1-2H3,(H2,29,32)(H,30,36)(H,31,37)/t18-/m0/s1
• InChIKey: GMHXNFOHBWHMRO-SFHVURJKSA-N
• XLogP: 5.08
• TPSA: 134.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588673) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-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-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-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)NCc3ccc4nc(N)sc4c3)cc(Br)cn12.

What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is GMHXNFOHBWHMRO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27BrN6O3S2/c1-14(2)7-18(12-35)31-26(37)23-22(16-5-6-38-13-16)33-24-19(9-17(28)11-34(23)24)25(36)30-10-15-3-4-20-21(8-15)39-27(29)32-20/h3-6,8-9,11,13-14,18,35H,7,10,12H2,1-2H3,(H2,29,32)(H,30,36)(H,31,37)/t18-/m0/s1.

What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 627.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-bromo-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).