1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C20H23N3O4S — CID 42865910

IUPAC1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESC=CCOc1ccc(-c2nc(C(=O)N3CCN(C(C)=O)CC3)cs2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-4-11-27-17-6-5-15(12-18(17)26-3)19-21-16(13-28-19)20(25)23-9-7-22(8-10-23)14(2)24/h4-6,12-13H,1,7-11H2,2-3H3
InChIKeyULUTUBKFQSQWAH-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.69
Rot. Bonds6

About 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42865910) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID42865910
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESC=CCOc1ccc(-c2nc(C(=O)N3CCN(C(C)=O)CC3)cs2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-4-11-27-17-6-5-15(12-18(17)26-3)19-21-16(13-28-19)20(25)23-9-7-22(8-10-23)14(2)24/h4-6,12-13H,1,7-11H2,2-3H3
InChIKeyULUTUBKFQSQWAH-UHFFFAOYSA-N
XLogP2.69
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 42866894
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 43016811
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 46067858
N-(2,4-dimethoxyphenyl)-2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42866897
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 46165072
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 25484027
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
1-[4-[2-[4-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46065776

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42865910) is 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is C=CCOc1ccc(-c2nc(C(=O)N3CCN(C(C)=O)CC3)cs2)cc1OC.
What is the InChIKey of 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ULUTUBKFQSQWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-11-27-17-6-5-15(12-18(17)26-3)19-21-16(13-28-19)20(25)23-9-7-22(8-10-23)14(2)24/h4-6,12-13H,1,7-11H2,2-3H3.
What are the key properties of 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 401.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42865910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).