1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine

C20H31N5O3S — CID 135702435

IUPAC1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine
SMILESCCC/N=C1\NS(=O)(=O)N\C1=N\CCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H31N5O3S/c1-2-10-21-19-20(24-29(26,27)23-19)22-11-7-14-28-18-9-6-8-17(15-18)16-25-12-4-3-5-13-25/h6,8-9,15H,2-5,7,10-14,16H2,1H3,(H,21,23)(H,22,24)
InChIKeyQRGWTKHLQFPUTA-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.09
Rot. Bonds9

About 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine

1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine (PubChem CID 135702435) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine.

Molecular Properties

Compound Name1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135702435
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine
SMILESCCC/N=C1\NS(=O)(=O)N\C1=N\CCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H31N5O3S/c1-2-10-21-19-20(24-29(26,27)23-19)22-11-7-14-28-18-9-6-8-17(15-18)16-25-12-4-3-5-13-25/h6,8-9,15H,2-5,7,10-14,16H2,1H3,(H,21,23)(H,22,24)
InChIKeyQRGWTKHLQFPUTA-UHFFFAOYSA-N
XLogP2.09
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine 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

3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine
CID 135702426
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine
CID 23035480
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
CID 152781855
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-oxido-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazolidin-1-ium-3,4-diimine
CID 173393921
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine?
The IUPAC name of 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine (CID 135702435) is 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine.
What is the SMILES notation for 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine?
The canonical SMILES for 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine is CCC/N=C1\NS(=O)(=O)N\C1=N\CCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine?
The InChIKey is QRGWTKHLQFPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-2-10-21-19-20(24-29(26,27)23-19)22-11-7-14-28-18-9-6-8-17(15-18)16-25-12-4-3-5-13-25/h6,8-9,15H,2-5,7,10-14,16H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine?
1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine has a molecular weight of 421.57 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine is sourced from PubChem (CID 135702435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).