3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C29H38N6OS — CID 123802643

About 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 123802643) has the molecular formula C29H38N6OS and a molecular weight of 518.73 g/mol. Its IUPAC name is 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 123802643
• Molecular Formula: C29H38N6OS
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.28
• IUPAC Name: 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: Cc1ccccc1CN1CCCC(NC(=O)N2CCc3[nH]nc(C4=CCC5SC(C)N(C)C5=C4)c3C2)C1
• InChI: InChI=1S/C29H38N6OS/c1-19-7-4-5-8-22(19)16-34-13-6-9-23(17-34)30-29(36)35-14-12-25-24(18-35)28(32-31-25)21-10-11-27-26(15-21)33(3)20(2)37-27/h4-5,7-8,10,15,20,23,27H,6,9,11-14,16-18H2,1-3H3,(H,30,36)(H,31,32)
• InChIKey: RBLCMAUAEPWJRI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 67.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 123802643) is 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is Cc1ccccc1CN1CCCC(NC(=O)N2CCc3[nH]nc(C4=CCC5SC(C)N(C)C5=C4)c3C2)C1.

What is the InChIKey of 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is RBLCMAUAEPWJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6OS/c1-19-7-4-5-8-22(19)16-34-13-6-9-23(17-34)30-29(36)35-14-12-25-24(18-35)28(32-31-25)21-10-11-27-26(15-21)33(3)20(2)37-27/h4-5,7-8,10,15,20,23,27H,6,9,11-14,16-18H2,1-3H3,(H,30,36)(H,31,32).

What are the key properties of 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 518.73 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dimethyl-7,7a-dihydro-2H-1,3-benzothiazol-5-yl)-N-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 123802643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).