[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone

C21H29N3O4S — CID 155740786

About [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone

[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 155740786) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 155740786
• Molecular Formula: C21H29N3O4S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.19
• IUPAC Name: [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
• SMILES: CN1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCN)c2)cs1
• InChI: InChI=1S/C21H29N3O4S/c1-24-8-3-6-19(24)21-23-18(15-29-21)20(25)16-4-2-5-17(14-16)28-13-12-27-11-10-26-9-7-22/h2,4-5,14-15,19H,3,6-13,22H2,1H3/t19-/m0/s1
• InChIKey: JCKNJMVREGEPOV-IBGZPJMESA-N
• XLogP: 2.51
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone (CID 155740786) is [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone is CN1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCN)c2)cs1.

What is the InChIKey of [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone?

The InChIKey is JCKNJMVREGEPOV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-24-8-3-6-19(24)21-23-18(15-29-21)20(25)16-4-2-5-17(14-16)28-13-12-27-11-10-26-9-7-22/h2,4-5,14-15,19H,3,6-13,22H2,1H3/t19-/m0/s1.

What are the key properties of [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone?

[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 419.55 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 155740786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).