1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide

C27H35N5O5S3 — CID 167271440

About 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide

1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide (PubChem CID 167271440) has the molecular formula C27H35N5O5S3 and a molecular weight of 605.81 g/mol. Its IUPAC name is 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 167271440
• Molecular Formula: C27H35N5O5S3
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.18
• IUPAC Name: 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
• SMILES: O=CCCCCCCC(=O)NCCN1CCC(C(=O)Nc2nc3ccc(NS(=O)(=O)c4cccs4)cc3s2)CC1
• InChI: InChI=1S/C27H35N5O5S3/c33-17-5-3-1-2-4-7-24(34)28-13-16-32-14-11-20(12-15-32)26(35)30-27-29-22-10-9-21(19-23(22)39-27)31-40(36,37)25-8-6-18-38-25/h6,8-10,17-20,31H,1-5,7,11-16H2,(H,28,34)(H,29,30,35)
• InChIKey: IKPJOXUZAXSSJO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide (CID 167271440) is 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide is O=CCCCCCCC(=O)NCCN1CCC(C(=O)Nc2nc3ccc(NS(=O)(=O)c4cccs4)cc3s2)CC1.

What is the InChIKey of 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is IKPJOXUZAXSSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S3/c33-17-5-3-1-2-4-7-24(34)28-13-16-32-14-11-20(12-15-32)26(35)30-27-29-22-10-9-21(19-23(22)39-27)31-40(36,37)25-8-6-18-38-25/h6,8-10,17-20,31H,1-5,7,11-16H2,(H,28,34)(H,29,30,35).

What are the key properties of 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?

1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 605.81 g/mol, XLogP of 4.46, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 167271440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).