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

C26H29N3O5S2 — CID 16899775

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
SMILESCOc1cc(CSc2nc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc(OC)c1
InChIInChI=1S/C26H29N3O5S2/c1-31-21-9-19(10-22(13-21)32-2)15-35-26-27-20(16-36-26)12-25(30)29-7-5-28(6-8-29)14-18-3-4-23-24(11-18)34-17-33-23/h3-4,9-11,13,16H,5-8,12,14-15,17H2,1-2H3
InChIKeyQXVPGGISAFQYRM-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.07
Rot. Bonds9

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 16899775) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
PubChem CID16899775
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
SMILESCOc1cc(CSc2nc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc(OC)c1
InChIInChI=1S/C26H29N3O5S2/c1-31-21-9-19(10-22(13-21)32-2)15-35-26-27-20(16-36-26)12-25(30)29-7-5-28(6-8-29)14-18-3-4-23-24(11-18)34-17-33-23/h3-4,9-11,13,16H,5-8,12,14-15,17H2,1-2H3
InChIKeyQXVPGGISAFQYRM-UHFFFAOYSA-N
XLogP4.07
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899683
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 29173351
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900055
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940867
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 29173319
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 45372151
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
CID 10694348
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900268
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone (CID 16899775) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone is COc1cc(CSc2nc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc(OC)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is QXVPGGISAFQYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-31-21-9-19(10-22(13-21)32-2)15-35-26-27-20(16-36-26)12-25(30)29-7-5-28(6-8-29)14-18-3-4-23-24(11-18)34-17-33-23/h3-4,9-11,13,16H,5-8,12,14-15,17H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 527.67 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 16899775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).