N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide

C28H30N2O2S2 — CID 4122292

About N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide

N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide (PubChem CID 4122292) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
• PubChem CID: 4122292
• Molecular Formula: C28H30N2O2S2
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCCC3)cc1
• InChI: InChI=1S/C28H30N2O2S2/c1-2-3-9-18-32-20-16-14-19(15-17-20)26(31)30-28-25(21-10-5-4-6-12-23(21)33-28)27-29-22-11-7-8-13-24(22)34-27/h7-8,11,13-17H,2-6,9-10,12,18H2,1H3,(H,30,31)
• InChIKey: YODNZCJWSQVHOO-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide (CID 4122292) is N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCCC3)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide?

The InChIKey is YODNZCJWSQVHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S2/c1-2-3-9-18-32-20-16-14-19(15-17-20)26(31)30-28-25(21-10-5-4-6-12-23(21)33-28)27-29-22-11-7-8-13-24(22)34-27/h7-8,11,13-17H,2-6,9-10,12,18H2,1H3,(H,30,31).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide?

N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide has a molecular weight of 490.69 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide is sourced from PubChem (CID 4122292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).