4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide

C32H25ClN6O2S — CID 58265641

About 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide

4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide (PubChem CID 58265641) has the molecular formula C32H25ClN6O2S and a molecular weight of 593.11 g/mol. Its IUPAC name is 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide
• PubChem CID: 58265641
• Molecular Formula: C32H25ClN6O2S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.14
• IUPAC Name: 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C#Cc4ccccc4)nc3)nn1-c1ccc(C(=O)N(C)C)cc1Cl)CC2
• InChI: InChI=1S/C32H25ClN6O2S/c1-19(40)35-32-36-26-15-14-24-28(22-10-13-23(34-18-22)12-9-20-7-5-4-6-8-20)37-39(29(24)30(26)42-32)27-16-11-21(17-25(27)33)31(41)38(2)3/h4-8,10-11,13,16-18H,14-15H2,1-3H3,(H,35,36,40)
• InChIKey: AOBUXTKIVHGTOB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?

The IUPAC name of 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide (CID 58265641) is 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C#Cc4ccccc4)nc3)nn1-c1ccc(C(=O)N(C)C)cc1Cl)CC2.

What is the InChIKey of 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?

The InChIKey is AOBUXTKIVHGTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O2S/c1-19(40)35-32-36-26-15-14-24-28(22-10-13-23(34-18-22)12-9-20-7-5-4-6-8-20)37-39(29(24)30(26)42-32)27-16-11-21(17-25(27)33)31(41)38(2)3/h4-8,10-11,13,16-18H,14-15H2,1-3H3,(H,35,36,40).

What are the key properties of 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide?

4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide has a molecular weight of 593.11 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-acetamido-3-[6-(2-phenylethynyl)-3-pyridinyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 58265641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).