N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C28H26ClFN6O2S — CID 58265526

About N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265526) has the molecular formula C28H26ClFN6O2S and a molecular weight of 565.07 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 58265526
• Molecular Formula: C28H26ClFN6O2S
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.15
• IUPAC Name: N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C(=O)N3CCC(F)CC3)cc1Cl)CC2
• InChI: InChI=1S/C28H26ClFN6O2S/c1-15-3-4-18(14-31-15)24-20-6-7-22-26(39-28(33-22)32-16(2)37)25(20)36(34-24)23-8-5-17(13-21(23)29)27(38)35-11-9-19(30)10-12-35/h3-5,8,13-14,19H,6-7,9-12H2,1-2H3,(H,32,33,37)
• InChIKey: HMPNPNABJBVKCD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265526) is N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

What is the SMILES notation for N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C(=O)N3CCC(F)CC3)cc1Cl)CC2.

What is the InChIKey of N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is HMPNPNABJBVKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O2S/c1-15-3-4-18(14-31-15)24-20-6-7-22-26(39-28(33-22)32-16(2)37)25(20)36(34-24)23-8-5-17(13-21(23)29)27(38)35-11-9-19(30)10-12-35/h3-5,8,13-14,19H,6-7,9-12H2,1-2H3,(H,32,33,37).

What are the key properties of N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 565.07 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-chloro-4-(4-fluoropiperidine-1-carbonyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).