N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C27H28N4O2S — CID 91328314

About N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 91328314) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 91328314
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: COCCCc1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C
• InChI: InChI=1S/C27H28N4O2S/c1-18-19(8-6-16-33-2)12-13-25(28-18)31-15-14-20-7-5-9-21(22(20)17-31)26(32)30-27-29-23-10-3-4-11-24(23)34-27/h3-5,7,9-13H,6,8,14-17H2,1-2H3,(H,29,30,32)
• InChIKey: DQQBLIGABLBRCJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 91328314) is N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is COCCCc1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is DQQBLIGABLBRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-18-19(8-6-16-33-2)12-13-25(28-18)31-15-14-20-7-5-9-21(22(20)17-31)26(32)30-27-29-23-10-3-4-11-24(23)34-27/h3-5,7,9-13H,6,8,14-17H2,1-2H3,(H,29,30,32).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-(3-methoxypropyl)-6-methyl-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 91328314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).