4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate

C18H18ClN3O5S — CID 15945006

IUPAC4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H18N3OS.ClHO4/c1-3-7-15(8-4-1)17-19-18(20-11-13-22-14-12-20)23-21(17)16-9-5-2-6-10-16;2-1(3,4)5/h1-10H,11-14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyVFNINUYXEVKMLY-UHFFFAOYSA-M
MW423.88 g/mol
LogP-1.83
Rot. Bonds3

About 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate

4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate (PubChem CID 15945006) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate.

Molecular Properties

Compound Name4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate
PubChem CID15945006
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H18N3OS.ClHO4/c1-3-7-15(8-4-1)17-19-18(20-11-13-22-14-12-20)23-21(17)16-9-5-2-6-10-16;2-1(3,4)5/h1-10H,11-14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyVFNINUYXEVKMLY-UHFFFAOYSA-M
XLogP-1.83
TPSA121.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Jnj-1661010
CID 2809273
5-Morpholino-2-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium perchlorate
CID 15945005
5-(Diphenylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium perchlorate
CID 18552829
2-benzyl-N,N,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
CID 118734011
(2,3-Diphenyl(1,2,4-thiadiazol-5-yl))benzylamine, chloride
CID 5337639
2-Benzyl-5-(diphenylamino)-3-phenyl-1,2,4-thiadiazol-2-ium
CID 1592964
N-(2-fluorophenyl)-N-methyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 54582257
1-Benzyl-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]thiourea
CID 178303501
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylthiourea
CID 178310130
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-(4-methylphenyl)thiourea
CID 178323455
2,3-Diphenyl-5-diethylamino-1,2,4-thiadiazolium-perchlorat
CID 129706006
2,3-Diphenyl-5-diethylamino-1,2,4-thiadiazolium iodide
CID 129706029

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate?
The IUPAC name of 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate (CID 15945006) is 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate.
What is the SMILES notation for 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate?
The canonical SMILES for 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1.
What is the InChIKey of 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate?
The InChIKey is VFNINUYXEVKMLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N3OS.ClHO4/c1-3-7-15(8-4-1)17-19-18(20-11-13-22-14-12-20)23-21(17)16-9-5-2-6-10-16;2-1(3,4)5/h1-10H,11-14H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate?
4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate has a molecular weight of 423.88 g/mol, XLogP of -1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine perchlorate is sourced from PubChem (CID 15945006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).