[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C20H27N3O4S — CID 46067944

IUPAC[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCOc1ccc(-c2nc(C(=O)N3CCN(CCOC)CC3)cs2)cc1
InChIInChI=1S/C20H27N3O4S/c1-25-12-11-22-7-9-23(10-8-22)20(24)18-15-28-19(21-18)16-3-5-17(6-4-16)27-14-13-26-2/h3-6,15H,7-14H2,1-2H3
InChIKeyKIJUMUCKAMSPFE-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.24
Rot. Bonds9

About [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 46067944) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID46067944
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCOc1ccc(-c2nc(C(=O)N3CCN(CCOC)CC3)cs2)cc1
InChIInChI=1S/C20H27N3O4S/c1-25-12-11-22-7-9-23(10-8-22)20(24)18-15-28-19(21-18)16-3-5-17(6-4-16)27-14-13-26-2/h3-6,15H,7-14H2,1-2H3
InChIKeyKIJUMUCKAMSPFE-UHFFFAOYSA-N
XLogP2.24
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 46067944) is [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCOc1ccc(-c2nc(C(=O)N3CCN(CCOC)CC3)cs2)cc1.
What is the InChIKey of [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is KIJUMUCKAMSPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-25-12-11-22-7-9-23(10-8-22)20(24)18-15-28-19(21-18)16-3-5-17(6-4-16)27-14-13-26-2/h3-6,15H,7-14H2,1-2H3.
What are the key properties of [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 405.52 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46067944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).