N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C32H35N7O2S — CID 59255908

About N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255908) has the molecular formula C32H35N7O2S and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
• PubChem CID: 59255908
• Molecular Formula: C32H35N7O2S
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]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-c1ccc(CC(=O)N3CCC(N4CCCC4)CC3)cc1)CC2
• InChI: InChI=1S/C32H35N7O2S/c1-21(40)34-32-35-27-11-10-26-29(23-5-4-14-33-20-23)36-39(30(26)31(27)42-32)25-8-6-22(7-9-25)19-28(41)38-17-12-24(13-18-38)37-15-2-3-16-37/h4-9,14,20,24H,2-3,10-13,15-19H2,1H3,(H,34,35,40)
• InChIKey: UJFUWIKOXLSPFT-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The IUPAC name of N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255908) is N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]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-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The canonical SMILES for N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]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-c1ccc(CC(=O)N3CCC(N4CCCC4)CC3)cc1)CC2.

What is the InChIKey of N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

The InChIKey is UJFUWIKOXLSPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2S/c1-21(40)34-32-35-27-11-10-26-29(23-5-4-14-33-20-23)36-39(30(26)31(27)42-32)25-8-6-22(7-9-25)19-28(41)38-17-12-24(13-18-38)37-15-2-3-16-37/h4-9,14,20,24H,2-3,10-13,15-19H2,1H3,(H,34,35,40).

What are the key properties of N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?

N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 581.75 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).