N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C29H29F2N7O2S — CID 59011377

About N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59011377) has the molecular formula C29H29F2N7O2S and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 59011377
• Molecular Formula: C29H29F2N7O2S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(F)c(C(=O)N3CCN(C(C)C)CC3)cc1F)CC2
• InChI: InChI=1S/C29H29F2N7O2S/c1-16(2)36-9-11-37(12-10-36)28(40)20-13-22(31)24(14-21(20)30)38-26-19(25(35-38)18-5-4-8-32-15-18)6-7-23-27(26)41-29(34-23)33-17(3)39/h4-5,8,13-16H,6-7,9-12H2,1-3H3,(H,33,34,39)
• InChIKey: AMNSETXVXXQNHR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59011377) is N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

What is the SMILES notation for N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(F)c(C(=O)N3CCN(C(C)C)CC3)cc1F)CC2.

What is the InChIKey of N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is AMNSETXVXXQNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2S/c1-16(2)36-9-11-37(12-10-36)28(40)20-13-22(31)24(14-21(20)30)38-26-19(25(35-38)18-5-4-8-32-15-18)6-7-23-27(26)41-29(34-23)33-17(3)39/h4-5,8,13-16H,6-7,9-12H2,1-3H3,(H,33,34,39).

What are the key properties of N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 577.66 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2,5-difluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59011377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).