5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C20H29N3O4S — CID 143222508

IUPAC5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOCCOc1ccc(CCC2SC(N3CCN(C)CC3)=NC2=O)cc1OC
InChIInChI=1S/C20H29N3O4S/c1-22-8-10-23(11-9-22)20-21-19(24)18(28-20)7-5-15-4-6-16(17(14-15)26-3)27-13-12-25-2/h4,6,14,18H,5,7-13H2,1-3H3
InChIKeyPVTDGNAHCSUHLI-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.90
Rot. Bonds8

About 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 143222508) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID143222508
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOCCOc1ccc(CCC2SC(N3CCN(C)CC3)=NC2=O)cc1OC
InChIInChI=1S/C20H29N3O4S/c1-22-8-10-23(11-9-22)20-21-19(24)18(28-20)7-5-15-4-6-16(17(14-15)26-3)27-13-12-25-2/h4,6,14,18H,5,7-13H2,1-3H3
InChIKeyPVTDGNAHCSUHLI-UHFFFAOYSA-N
XLogP1.90
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.90
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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Related Compounds

3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-phenylpiperidin-1-yl)-1,3-thiazol-4-one
CID 163959824
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505293
[3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine;hydrochloride
CID 43810786
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
2-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methoxyethoxy)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 30773941
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 108506327
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 143222508) is 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is COCCOc1ccc(CCC2SC(N3CCN(C)CC3)=NC2=O)cc1OC.
What is the InChIKey of 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is PVTDGNAHCSUHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-22-8-10-23(11-9-22)20-21-19(24)18(28-20)7-5-15-4-6-16(17(14-15)26-3)27-13-12-25-2/h4,6,14,18H,5,7-13H2,1-3H3.
What are the key properties of 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 407.54 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 143222508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).