N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C29H30N6OS2 — CID 56941780

About N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 56941780) has the molecular formula C29H30N6OS2 and a molecular weight of 542.73 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 56941780
• Molecular Formula: C29H30N6OS2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: Cc1nc2ccc(-c3n[nH]c4c3CN(C(=O)NC3CCCN(Cc5csc6ccccc56)C3)CC4)cc2s1
• InChI: InChI=1S/C29H30N6OS2/c1-18-30-25-9-8-19(13-27(25)38-18)28-23-16-35(12-10-24(23)32-33-28)29(36)31-21-5-4-11-34(15-21)14-20-17-37-26-7-3-2-6-22(20)26/h2-3,6-9,13,17,21H,4-5,10-12,14-16H2,1H3,(H,31,36)(H,32,33)
• InChIKey: LZJGFZQTOZLOCO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 56941780) is N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

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

The canonical SMILES for N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is Cc1nc2ccc(-c3n[nH]c4c3CN(C(=O)NC3CCCN(Cc5csc6ccccc56)C3)CC4)cc2s1.

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

The InChIKey is LZJGFZQTOZLOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6OS2/c1-18-30-25-9-8-19(13-27(25)38-18)28-23-16-35(12-10-24(23)32-33-28)29(36)31-21-5-4-11-34(15-21)14-20-17-37-26-7-3-2-6-22(20)26/h2-3,6-9,13,17,21H,4-5,10-12,14-16H2,1H3,(H,31,36)(H,32,33).

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

N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 542.73 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 56941780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).