1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

C25H24F3N3OS — CID 23641610

About 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 23641610) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 23641610
• Molecular Formula: C25H24F3N3OS
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.16
• IUPAC Name: 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3OS/c26-25(27,28)23(32)19-16-31(21-8-3-1-6-18(19)21)13-5-12-30-14-10-17(11-15-30)24-29-20-7-2-4-9-22(20)33-24/h1-4,6-9,16-17H,5,10-15H2
• InChIKey: ZPCDATQDRFLTJD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 23641610) is 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2ccccc12)C(F)(F)F.

What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is ZPCDATQDRFLTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3OS/c26-25(27,28)23(32)19-16-31(21-8-3-1-6-18(19)21)13-5-12-30-14-10-17(11-15-30)24-29-20-7-2-4-9-22(20)33-24/h1-4,6-9,16-17H,5,10-15H2.

What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone?

1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 471.55 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 23641610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).