7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

C31H28N4O3S2 — CID 131971855

About 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 131971855) has the molecular formula C31H28N4O3S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

• Compound Name: 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
• PubChem CID: 131971855
• Molecular Formula: C31H28N4O3S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.16
• IUPAC Name: 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
• SMILES: CC(=O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)sc1CCCOc1ccccc1
• InChI: InChI=1S/C31H28N4O3S2/c1-20(36)28-27(14-8-18-38-23-10-3-2-4-11-23)39-29(33-28)22-16-15-21-9-7-17-35(25(21)19-22)31(37)34-30-32-24-12-5-6-13-26(24)40-30/h2-6,10-13,15-16,19H,7-9,14,17-18H2,1H3,(H,32,34,37)
• InChIKey: XZXIRHDOKVAUDW-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?

The IUPAC name of 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (CID 131971855) is 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.

What is the SMILES notation for 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?

The canonical SMILES for 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is CC(=O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)sc1CCCOc1ccccc1.

What is the InChIKey of 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?

The InChIKey is XZXIRHDOKVAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S2/c1-20(36)28-27(14-8-18-38-23-10-3-2-4-11-23)39-29(33-28)22-16-15-21-9-7-17-35(25(21)19-22)31(37)34-30-32-24-12-5-6-13-26(24)40-30/h2-6,10-13,15-16,19H,7-9,14,17-18H2,1H3,(H,32,34,37).

What are the key properties of 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?

7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 131971855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).