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

C21H29N3O4S — CID 155740786

IUPAC[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
SMILESCN1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCN)c2)cs1
InChIInChI=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
InChIKeyJCKNJMVREGEPOV-IBGZPJMESA-N
MW419.55 g/mol
LogP2.51
Rot. Bonds12

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 CID155740786
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-[2-[(2S)-1-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]methanone
SMILESCN1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCN)c2)cs1
InChIInChI=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
InChIKeyJCKNJMVREGEPOV-IBGZPJMESA-N
XLogP2.51
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).