1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one

C21H27N3O4S — CID 42745438

IUPAC1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CSCC1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H27N3O4S/c1-15(2)9-20(25)24-13-29-12-17(24)21(26)23-7-5-22(6-8-23)11-16-3-4-18-19(10-16)28-14-27-18/h3-4,9-10,17H,5-8,11-14H2,1-2H3
InChIKeyZFSKUEFOUXMISY-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.93
Rot. Bonds4

About 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one (PubChem CID 42745438) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
PubChem CID42745438
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CSCC1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H27N3O4S/c1-15(2)9-20(25)24-13-29-12-17(24)21(26)23-7-5-22(6-8-23)11-16-3-4-18-19(10-16)28-14-27-18/h3-4,9-10,17H,5-8,11-14H2,1-2H3
InChIKeyZFSKUEFOUXMISY-UHFFFAOYSA-N
XLogP1.93
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one 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

[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
CID 42745633
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110757203
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
CID 28695097
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one
CID 54288133
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 31489752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one (CID 42745438) is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CSCC1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
The InChIKey is ZFSKUEFOUXMISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15(2)9-20(25)24-13-29-12-17(24)21(26)23-7-5-22(6-8-23)11-16-3-4-18-19(10-16)28-14-27-18/h3-4,9-10,17H,5-8,11-14H2,1-2H3.
What are the key properties of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one?
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one has a molecular weight of 417.53 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 42745438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).