4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide

C33H36ClN7O2S — CID 59255607

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide (PubChem CID 59255607) has the molecular formula C33H36ClN7O2S and a molecular weight of 630.22 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide.

Molecular Properties

• Compound Name: 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide
• PubChem CID: 59255607
• Molecular Formula: C33H36ClN7O2S
• Molecular Weight: 630.22 g/mol
• Exact Mass: 629.23
• IUPAC Name: 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C3CCC(N4CCCC4)CC3)cc1Cl)CC2
• InChI: InChI=1S/C33H36ClN7O2S/c1-20(42)36-33-37-27-13-12-25-29(22-6-5-15-35-19-22)38-41(30(25)31(27)44-33)28-14-7-21(18-26(28)34)32(43)39(2)23-8-10-24(11-9-23)40-16-3-4-17-40/h5-7,14-15,18-19,23-24H,3-4,8-13,16-17H2,1-2H3,(H,36,37,42)
• InChIKey: LROIYVWFXQTPMH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.22
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide?

The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide (CID 59255607) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide.

What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide?

The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C3CCC(N4CCCC4)CC3)cc1Cl)CC2.

What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide?

The InChIKey is LROIYVWFXQTPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O2S/c1-20(42)36-33-37-27-13-12-25-29(22-6-5-15-35-19-22)38-41(30(25)31(27)44-33)28-14-7-21(18-26(28)34)32(43)39(2)23-8-10-24(11-9-23)40-16-3-4-17-40/h5-7,14-15,18-19,23-24H,3-4,8-13,16-17H2,1-2H3,(H,36,37,42).

What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide?

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide has a molecular weight of 630.22 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methyl-N-(4-pyrrolidin-1-ylcyclohexyl)benzamide is sourced from PubChem (CID 59255607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).