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

C24H31N5O3S — CID 135702426

IUPAC3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine
SMILESO=S1(=O)NC(=N\Cc2ccccc2)/C(=N\CCCOc2cccc(CN3CCCCC3)c2)N1
InChIInChI=1S/C24H31N5O3S/c30-33(31)27-23(24(28-33)26-18-20-9-3-1-4-10-20)25-13-8-16-32-22-12-7-11-21(17-22)19-29-14-5-2-6-15-29/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18-19H2,(H,25,27)(H,26,28)
InChIKeyHLMNFOMBJLBYKP-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.88
Rot. Bonds9

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

3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine (PubChem CID 135702426) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine.

Molecular Properties

Compound Name3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135702426
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine
SMILESO=S1(=O)NC(=N\Cc2ccccc2)/C(=N\CCCOc2cccc(CN3CCCCC3)c2)N1
InChIInChI=1S/C24H31N5O3S/c30-33(31)27-23(24(28-33)26-18-20-9-3-1-4-10-20)25-13-8-16-32-22-12-7-11-21(17-22)19-29-14-5-2-6-15-29/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18-19H2,(H,25,27)(H,26,28)
InChIKeyHLMNFOMBJLBYKP-UHFFFAOYSA-N
XLogP2.88
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.88
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'}

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Related Compounds

1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine
CID 135702435
1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine
CID 23035480
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
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
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
CID 152781855
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
4-[3-(piperidin-1-ylmethyl)phenoxy]-N'-sulfamoylbutanimidamide
CID 70476420
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine
CID 135797611
N-[[1-amino-5-[3-(piperidin-1-ylmethyl)phenoxy]pentylidene]amino]acetamide;benzene
CID 70549733

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine?
The IUPAC name of 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine (CID 135702426) is 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine.
What is the SMILES notation for 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine?
The canonical SMILES for 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine is O=S1(=O)NC(=N\Cc2ccccc2)/C(=N\CCCOc2cccc(CN3CCCCC3)c2)N1.
What is the InChIKey of 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine?
The InChIKey is HLMNFOMBJLBYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c30-33(31)27-23(24(28-33)26-18-20-9-3-1-4-10-20)25-13-8-16-32-22-12-7-11-21(17-22)19-29-14-5-2-6-15-29/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18-19H2,(H,25,27)(H,26,28).
What are the key properties of 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine?
3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine has a molecular weight of 469.61 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine is sourced from PubChem (CID 135702426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).