4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide

C29H37N7O2S — CID 59255597

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide (PubChem CID 59255597) has the molecular formula C29H37N7O2S and a molecular weight of 547.73 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide
• PubChem CID: 59255597
• Molecular Formula: C29H37N7O2S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.27
• IUPAC Name: 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N(C)C3CCN(C)CC3)CC1)CC2
• InChI: InChI=1S/C29H37N7O2S/c1-18(37)31-29-32-24-11-10-23-25(20-5-4-14-30-17-20)33-36(26(23)27(24)39-29)22-8-6-19(7-9-22)28(38)35(3)21-12-15-34(2)16-13-21/h4-5,14,17,19,21-22H,6-13,15-16H2,1-3H3,(H,31,32,37)
• InChIKey: AAPPGPHMFJCJEB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	4.41
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)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide (CID 59255597) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1C1CCC(C(=O)N(C)C3CCN(C)CC3)CC1)CC2.

What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide?

The InChIKey is AAPPGPHMFJCJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2S/c1-18(37)31-29-32-24-11-10-23-25(20-5-4-14-30-17-20)33-36(26(23)27(24)39-29)22-8-6-19(7-9-22)28(38)35(3)21-12-15-34(2)16-13-21/h4-5,14,17,19,21-22H,6-13,15-16H2,1-3H3,(H,31,32,37).

What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide?

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 547.73 g/mol, XLogP of 4.41, 5 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)-N-methyl-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 59255597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).