1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine

C20H29N5O2S — CID 173399722

IUPAC1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine
SMILESNc1n[s+]([O-])[nH]/c1=N\CCCOc1cccc2c1CCCC2N1CCCCC1
InChIInChI=1S/C20H29N5O2S/c21-19-20(24-28(26)23-19)22-11-6-14-27-18-10-5-7-15-16(18)8-4-9-17(15)25-12-2-1-3-13-25/h5,7,10,17H,1-4,6,8-9,11-14H2,(H2,21,23)(H,22,24)
InChIKeyFRUJCLYBUHOOJF-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.95
Rot. Bonds6

About 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine

1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173399722) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173399722
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine
SMILESNc1n[s+]([O-])[nH]/c1=N\CCCOc1cccc2c1CCCC2N1CCCCC1
InChIInChI=1S/C20H29N5O2S/c21-19-20(24-28(26)23-19)22-11-6-14-27-18-10-5-7-15-16(18)8-4-9-17(15)25-12-2-1-3-13-25/h5,7,10,17H,1-4,6,8-9,11-14H2,(H2,21,23)(H,22,24)
InChIKeyFRUJCLYBUHOOJF-UHFFFAOYSA-N
XLogP2.95
TPSA102.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.95
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

1-oxido-4-[3-[3-(piperidin-1-ylmethyl)thiophen-2-yl]oxypropylimino]-1,2,5-thiadiazol-1-ium-3-amine
CID 173412483
1-oxo-3-N-[3-[(5-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
CID 15961565
4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine
CID 70449998
5-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65454398
1-[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane
CID 141010316
5-(4-methoxybutoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113436812
4-[5-[(1-ethylpyrrolidin-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]thiomorpholine
CID 24771221
(1R)-5-[2-[4-[2-[[(5R)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl]phenyl]ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 162767640
5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 116650618
5-butoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65455547
5-(2-phenylethoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65454391
5-[3-(2,2,2-trifluoroethoxy)propoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65456111

Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine (CID 173399722) is 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine is Nc1n[s+]([O-])[nH]/c1=N\CCCOc1cccc2c1CCCC2N1CCCCC1.
What is the InChIKey of 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is FRUJCLYBUHOOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c21-19-20(24-28(26)23-19)22-11-6-14-27-18-10-5-7-15-16(18)8-4-9-17(15)25-12-2-1-3-13-25/h5,7,10,17H,1-4,6,8-9,11-14H2,(H2,21,23)(H,22,24).
What are the key properties of 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine?
1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 403.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propylimino]-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173399722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).