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

C30H30N6O2S — CID 163787234

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

N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 163787234) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-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-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 163787234
• Molecular Formula: C30H30N6O2S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-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)N=CC3CCCN(Cc5coc6ccccc56)C3)CC4)cc2s1
• InChI: InChI=1S/C30H30N6O2S/c1-19-32-26-9-8-21(13-28(26)39-19)29-24-17-36(12-10-25(24)33-34-29)30(37)31-14-20-5-4-11-35(15-20)16-22-18-38-27-7-3-2-6-23(22)27/h2-3,6-9,13-14,18,20H,4-5,10-12,15-17H2,1H3,(H,33,34)
• InChIKey: MTPDRNVDYYQCKS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-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-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 163787234) is N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-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-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-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-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-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)N=CC3CCCN(Cc5coc6ccccc56)C3)CC4)cc2s1.

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

The InChIKey is MTPDRNVDYYQCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-19-32-26-9-8-21(13-28(26)39-19)29-24-17-36(12-10-25(24)33-34-29)30(37)31-14-20-5-4-11-35(15-20)16-22-18-38-27-7-3-2-6-23(22)27/h2-3,6-9,13-14,18,20H,4-5,10-12,15-17H2,1H3,(H,33,34).

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

N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]methylidene]-3-(2-methyl-1,3-benzothiazol-6-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 163787234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).