N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide

C31H25Cl2N7O2S2 — CID 25095746

About N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide

N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 25095746) has the molecular formula C31H25Cl2N7O2S2 and a molecular weight of 662.63 g/mol. Its IUPAC name is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide
• PubChem CID: 25095746
• Molecular Formula: C31H25Cl2N7O2S2
• Molecular Weight: 662.63 g/mol
• Exact Mass: 661.09
• IUPAC Name: N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide
• SMILES: Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N5CCN(c6ccc(Cl)c(Cl)c6)CC5)c(-c5ccsc5)nc34)cc2s1
• InChI: InChI=1S/C31H25Cl2N7O2S2/c32-22-5-4-20(15-23(22)33)38-9-11-39(12-10-38)30(42)27-26(19-7-13-43-17-19)37-28-21(2-1-8-40(27)28)29(41)35-16-18-3-6-24-25(14-18)44-31(34)36-24/h1-8,13-15,17H,9-12,16H2,(H2,34,36)(H,35,41)
• InChIKey: NBCLFHMBBARJLA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 108.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?

The IUPAC name of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide (CID 25095746) is N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide.

What is the SMILES notation for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?

The canonical SMILES for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)N5CCN(c6ccc(Cl)c(Cl)c6)CC5)c(-c5ccsc5)nc34)cc2s1.

What is the InChIKey of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?

The InChIKey is NBCLFHMBBARJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N7O2S2/c32-22-5-4-20(15-23(22)33)38-9-11-39(12-10-38)30(42)27-26(19-7-13-43-17-19)37-28-21(2-1-8-40(27)28)29(41)35-16-18-3-6-24-25(14-18)44-31(34)36-24/h1-8,13-15,17H,9-12,16H2,(H2,34,36)(H,35,41).

What are the key properties of N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide?

N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 662.63 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 25095746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).