5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine

C24H23N3O3S2 — CID 3944918

IUPAC5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(OCCSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-2-28-19-12-14-20(15-13-19)29-16-17-31-24-27-26-23(32-24)25-18-8-10-22(11-9-18)30-21-6-4-3-5-7-21/h3-15H,2,16-17H2,1H3,(H,25,26)
InChIKeyKXOYAPFSORPJOV-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.64
Rot. Bonds11

About 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 3944918) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID3944918
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Name5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCOc1ccc(OCCSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-2-28-19-12-14-20(15-13-19)29-16-17-31-24-27-26-23(32-24)25-18-8-10-22(11-9-18)30-21-6-4-3-5-7-21/h3-15H,2,16-17H2,1H3,(H,25,26)
InChIKeyKXOYAPFSORPJOV-UHFFFAOYSA-N
XLogP6.64
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 23790137
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47096285
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 9220434
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345573
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4694592

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 3944918) is 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine is CCOc1ccc(OCCSc2nnc(Nc3ccc(Oc4ccccc4)cc3)s2)cc1.
What is the InChIKey of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KXOYAPFSORPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-2-28-19-12-14-20(15-13-19)29-16-17-31-24-27-26-23(32-24)25-18-8-10-22(11-9-18)30-21-6-4-3-5-7-21/h3-15H,2,16-17H2,1H3,(H,25,26).
What are the key properties of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 465.60 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3944918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).