5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C31H40N8O6S3 — CID 166555661

About 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 166555661) has the molecular formula C31H40N8O6S3 and a molecular weight of 716.91 g/mol. Its IUPAC name is 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 166555661
• Molecular Formula: C31H40N8O6S3
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.22
• IUPAC Name: 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: NCCOCCOCC(=O)N1CCC(CN2CCCn3nc(C(=O)Nc4nc5ccc(NS(=O)(=O)c6cccs6)cc5s4)cc3C2)CC1
• InChI: InChI=1S/C31H40N8O6S3/c32-8-13-44-14-15-45-21-28(40)38-11-6-22(7-12-38)19-37-9-2-10-39-24(20-37)18-26(35-39)30(41)34-31-33-25-5-4-23(17-27(25)47-31)36-48(42,43)29-3-1-16-46-29/h1,3-5,16-18,22,36H,2,6-15,19-21,32H2,(H,33,34,41)
• InChIKey: OTBKKKKAQAWBHN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 174.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 166555661) is 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is NCCOCCOCC(=O)N1CCC(CN2CCCn3nc(C(=O)Nc4nc5ccc(NS(=O)(=O)c6cccs6)cc5s4)cc3C2)CC1.

What is the InChIKey of 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is OTBKKKKAQAWBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O6S3/c32-8-13-44-14-15-45-21-28(40)38-11-6-22(7-12-38)19-37-9-2-10-39-24(20-37)18-26(35-39)30(41)34-31-33-25-5-4-23(17-27(25)47-31)36-48(42,43)29-3-1-16-46-29/h1,3-5,16-18,22,36H,2,6-15,19-21,32H2,(H,33,34,41).

What are the key properties of 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 716.91 g/mol, XLogP of 3.04, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 166555661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).