N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine

C19H20FN3O2S — CID 3946128

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(CCNc2nc(Cc3ccc(F)cc3)ns2)cc1OC
InChIInChI=1S/C19H20FN3O2S/c1-24-16-8-5-14(11-17(16)25-2)9-10-21-19-22-18(23-26-19)12-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,21,22,23)
InChIKeyPTBJXCBPFKUFNK-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.94
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 3946128) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID3946128
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(CCNc2nc(Cc3ccc(F)cc3)ns2)cc1OC
InChIInChI=1S/C19H20FN3O2S/c1-24-16-8-5-14(11-17(16)25-2)9-10-21-19-22-18(23-26-19)12-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,21,22,23)
InChIKeyPTBJXCBPFKUFNK-UHFFFAOYSA-N
XLogP3.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3916924
N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65268124
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 84761943
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859723
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)pyrimidin-2-amine
CID 56553337
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112922553
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-pentylbenzamide
CID 3260125
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiophen-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 163328873

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 3946128) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is COc1ccc(CCNc2nc(Cc3ccc(F)cc3)ns2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is PTBJXCBPFKUFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-24-16-8-5-14(11-17(16)25-2)9-10-21-19-22-18(23-26-19)12-13-3-6-15(20)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,21,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 373.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 3946128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).