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

C23H30N6O2S — CID 173393921

IUPAC1-oxido-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazolidin-1-ium-3,4-diimine
SMILES[O-][s+]1[nH]c(=N\CCCOc2cccc(CN3CCCCC3)c2)/c(=N/Cc2ccccn2)[nH]1
InChIInChI=1S/C23H30N6O2S/c30-32-27-22(23(28-32)26-17-20-9-2-3-11-24-20)25-12-7-15-31-21-10-6-8-19(16-21)18-29-13-4-1-5-14-29/h2-3,6,8-11,16H,1,4-5,7,12-15,17-18H2,(H,25,27)(H,26,28)
InChIKeyKEOFHLLJASQRTJ-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.92
Rot. Bonds9

About 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

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 (PubChem CID 173393921) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-oxido-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazolidin-1-ium-3,4-diimine
PubChem CID173393921
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name1-oxido-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazolidin-1-ium-3,4-diimine
SMILES[O-][s+]1[nH]c(=N\CCCOc2cccc(CN3CCCCC3)c2)/c(=N/Cc2ccccn2)[nH]1
InChIInChI=1S/C23H30N6O2S/c30-32-27-22(23(28-32)26-17-20-9-2-3-11-24-20)25-12-7-15-31-21-10-6-8-19(16-21)18-29-13-4-1-5-14-29/h2-3,6,8-11,16H,1,4-5,7,12-15,17-18H2,(H,25,27)(H,26,28)
InChIKeyKEOFHLLJASQRTJ-UHFFFAOYSA-N
XLogP2.92
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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
1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine
CID 135702435
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-dihydropyrazol-3-one
CID 152781855
3-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 88598634
3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 173386714
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
2-[[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 146037998
4-[3-(piperidin-1-ylmethyl)phenoxy]-N'-sulfamoylbutanimidamide
CID 70476420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [O-][s+]1[nH]c(=N\CCCOc2cccc(CN3CCCCC3)c2)/c(=N/Cc2ccccn2)[nH]1.
What is the InChIKey of 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?
The InChIKey is KEOFHLLJASQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c30-32-27-22(23(28-32)26-17-20-9-2-3-11-24-20)25-12-7-15-31-21-10-6-8-19(16-21)18-29-13-4-1-5-14-29/h2-3,6,8-11,16H,1,4-5,7,12-15,17-18H2,(H,25,27)(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 454.60 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173393921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).