N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide

C27H28N2O2S2 — CID 4205184

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide (PubChem CID 4205184) has the molecular formula C27H28N2O2S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
• PubChem CID: 4205184
• Molecular Formula: C27H28N2O2S2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.16
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1
• InChI: InChI=1S/C27H28N2O2S2/c1-2-3-8-17-31-19-15-13-18(14-16-19)25(30)29-27-24(20-9-4-6-11-22(20)32-27)26-28-21-10-5-7-12-23(21)33-26/h5,7,10,12-16H,2-4,6,8-9,11,17H2,1H3,(H,29,30)
• InChIKey: QFKZZOHMXYQDQX-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	7.72
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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide (CID 4205184) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1.

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

The InChIKey is QFKZZOHMXYQDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S2/c1-2-3-8-17-31-19-15-13-18(14-16-19)25(30)29-27-24(20-9-4-6-11-22(20)32-27)26-28-21-10-5-7-12-23(21)33-26/h5,7,10,12-16H,2-4,6,8-9,11,17H2,1H3,(H,29,30).

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide has a molecular weight of 476.67 g/mol, XLogP of 7.72, 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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide is sourced from PubChem (CID 4205184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).