methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C29H30BrN7O3S — CID 59011413

About methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011413) has the molecular formula C29H30BrN7O3S and a molecular weight of 636.58 g/mol. Its IUPAC name is methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 59011413
• Molecular Formula: C29H30BrN7O3S
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.13
• IUPAC Name: methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C3CCN(C)CC3)cc1Br)CC2
• InChI: InChI=1S/C29H30BrN7O3S/c1-35-13-10-19(11-14-35)36(2)27(38)17-6-9-23(21(30)15-17)37-25-20(24(34-37)18-5-4-12-31-16-18)7-8-22-26(25)41-28(32-22)33-29(39)40-3/h4-6,9,12,15-16,19H,7-8,10-11,13-14H2,1-3H3,(H,32,33,39)
• InChIKey: QVRLBJUDCUXNPM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011413) is methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C3CCN(C)CC3)cc1Br)CC2.

What is the InChIKey of methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is QVRLBJUDCUXNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN7O3S/c1-35-13-10-19(11-14-35)36(2)27(38)17-6-9-23(21(30)15-17)37-25-20(24(34-37)18-5-4-12-31-16-18)7-8-22-26(25)41-28(32-22)33-29(39)40-3/h4-6,9,12,15-16,19H,7-8,10-11,13-14H2,1-3H3,(H,32,33,39).

What are the key properties of methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 636.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-bromo-4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).