2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid

C24H27N3O5S — CID 142756419

About 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid

2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid (PubChem CID 142756419) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
• PubChem CID: 142756419
• Molecular Formula: C24H27N3O5S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.17
• IUPAC Name: 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
• SMILES: O=C(O)CNCC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
• InChI: InChI=1S/C24H27N3O5S/c28-21(15-25-16-23(29)30)17-9-11-27(12-10-17)13-14-31-18-5-7-19(8-6-18)32-24-26-20-3-1-2-4-22(20)33-24/h1-8,17,25H,9-16H2,(H,29,30)
• InChIKey: HCRZLGCIXFVSGX-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid (CID 142756419) is 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid is O=C(O)CNCC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.

What is the InChIKey of 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid?

The InChIKey is HCRZLGCIXFVSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c28-21(15-25-16-23(29)30)17-9-11-27(12-10-17)13-14-31-18-5-7-19(8-6-18)32-24-26-20-3-1-2-4-22(20)33-24/h1-8,17,25H,9-16H2,(H,29,30).

What are the key properties of 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid?

2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid has a molecular weight of 469.56 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 142756419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).