2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione

C22H32N4O4S — CID 171616659

IUPAC2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCC(C)Cn1c(=O)sn(CCCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=O
InChIInChI=1S/C22H32N4O4S/c1-17(2)14-25-21(27)26(31-22(25)28)8-4-3-7-23-9-11-24(12-10-23)15-18-5-6-19-20(13-18)30-16-29-19/h5-6,13,17H,3-4,7-12,14-16H2,1-2H3
InChIKeyUAEKWODVIWLKSG-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.05
Rot. Bonds9

About 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione

2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 171616659) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione
PubChem CID171616659
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCC(C)Cn1c(=O)sn(CCCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=O
InChIInChI=1S/C22H32N4O4S/c1-17(2)14-25-21(27)26(31-22(25)28)8-4-3-7-23-9-11-24(12-10-23)15-18-5-6-19-20(13-18)30-16-29-19/h5-6,13,17H,3-4,7-12,14-16H2,1-2H3
InChIKeyUAEKWODVIWLKSG-UHFFFAOYSA-N
XLogP2.05
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one
CID 102369427
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 29104980
2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
CID 22514867
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide
CID 113166513
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione (CID 171616659) is 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione is CC(C)Cn1c(=O)sn(CCCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1=O.
What is the InChIKey of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is UAEKWODVIWLKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-17(2)14-25-21(27)26(31-22(25)28)8-4-3-7-23-9-11-24(12-10-23)15-18-5-6-19-20(13-18)30-16-29-19/h5-6,13,17H,3-4,7-12,14-16H2,1-2H3.
What are the key properties of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione?
2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 448.59 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 171616659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).