2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C25H29N3O4S2 — CID 16899683

IUPAC2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3csc(SCc4cc(OC)cc(OC)c4)n3)CC2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-30-21-6-4-20(5-7-21)27-8-10-28(11-9-27)24(29)14-19-17-34-25(26-19)33-16-18-12-22(31-2)15-23(13-18)32-3/h4-7,12-13,15,17H,8-11,14,16H2,1-3H3
InChIKeyLFLJAJWCFLGDOV-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.35
Rot. Bonds9

About 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 16899683) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID16899683
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3csc(SCc4cc(OC)cc(OC)c4)n3)CC2)cc1
InChIInChI=1S/C25H29N3O4S2/c1-30-21-6-4-20(5-7-21)27-8-10-28(11-9-27)24(29)14-19-17-34-25(26-19)33-16-18-12-22(31-2)15-23(13-18)32-3/h4-7,12-13,15,17H,8-11,14,16H2,1-3H3
InChIKeyLFLJAJWCFLGDOV-UHFFFAOYSA-N
XLogP4.35
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900055
ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899406
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16899775
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 110374732
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 16900054
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900268
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929
2-(2-anilino-1,3-thiazol-4-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 27377709
N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 18568255
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 30863270
N-(2,5-dimethoxyphenyl)-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899746

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 16899683) is 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cc3csc(SCc4cc(OC)cc(OC)c4)n3)CC2)cc1.
What is the InChIKey of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is LFLJAJWCFLGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-30-21-6-4-20(5-7-21)27-8-10-28(11-9-27)24(29)14-19-17-34-25(26-19)33-16-18-12-22(31-2)15-23(13-18)32-3/h4-7,12-13,15,17H,8-11,14,16H2,1-3H3.
What are the key properties of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 499.66 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16899683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).