N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C25H28N2O2S — CID 121262707

About N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 121262707) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• PubChem CID: 121262707
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• SMILES: CCCCCC(NC(=O)C1CCCc2ccccc21)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C25H28N2O2S/c1-2-3-4-15-21(23(28)25-27-20-14-7-8-16-22(20)30-25)26-24(29)19-13-9-11-17-10-5-6-12-18(17)19/h5-8,10,12,14,16,19,21H,2-4,9,11,13,15H2,1H3,(H,26,29)
• InChIKey: SOAUXPRTWABEQT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 121262707) is N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is CCCCCC(NC(=O)C1CCCc2ccccc21)C(=O)c1nc2ccccc2s1.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

The InChIKey is SOAUXPRTWABEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-2-3-4-15-21(23(28)25-27-20-14-7-8-16-22(20)30-25)26-24(29)19-13-9-11-17-10-5-6-12-18(17)19/h5-8,10,12,14,16,19,21H,2-4,9,11,13,15H2,1H3,(H,26,29).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide?

N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 121262707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).