3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid

C34H37N3O3S — CID 151292372

About 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid (PubChem CID 151292372) has the molecular formula C34H37N3O3S and a molecular weight of 567.76 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid
• PubChem CID: 151292372
• Molecular Formula: C34H37N3O3S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.26
• IUPAC Name: 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid
• SMILES: CCC1C(N2CCC(N(CCC(=O)O)CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)=Cc2ccccc21
• InChI: InChI=1S/C34H37N3O3S/c1-2-28-29-8-4-3-7-25(29)23-31(28)37-20-16-26(17-21-37)36(22-18-33(38)39)19-15-24-11-13-27(14-12-24)40-34-35-30-9-5-6-10-32(30)41-34/h3-14,23,26,28H,2,15-22H2,1H3,(H,38,39)
• InChIKey: OARUJDOZFVLRIT-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid?

The IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid (CID 151292372) is 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid.

What is the SMILES notation for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid?

The canonical SMILES for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid is CCC1C(N2CCC(N(CCC(=O)O)CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)=Cc2ccccc21.

What is the InChIKey of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid?

The InChIKey is OARUJDOZFVLRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3S/c1-2-28-29-8-4-3-7-25(29)23-31(28)37-20-16-26(17-21-37)36(22-18-33(38)39)19-15-24-11-13-27(14-12-24)40-34-35-30-9-5-6-10-32(30)41-34/h3-14,23,26,28H,2,15-22H2,1H3,(H,38,39).

What are the key properties of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid?

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid has a molecular weight of 567.76 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 151292372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).