N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine

C13H17N3O2S — CID 65268124

IUPACN-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccc(OC)cc2)ns1
InChIInChI=1S/C13H17N3O2S/c1-17-8-7-14-13-15-12(16-19-13)9-10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15,16)
InChIKeyDOOITTSDABVBHE-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.20
Rot. Bonds7

About N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine

N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65268124) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65268124
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccc(OC)cc2)ns1
InChIInChI=1S/C13H17N3O2S/c1-17-8-7-14-13-15-12(16-19-13)9-10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15,16)
InChIKeyDOOITTSDABVBHE-UHFFFAOYSA-N
XLogP2.20
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133352107
N-(2-methoxyethyl)-3-(thiophen-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65267650
N-(2-methoxyethyl)-3-(2-phenylethyl)-1,2,4-thiadiazol-5-amine
CID 65267766
N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
CID 90991156
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 3946128
4-methoxy-N-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]benzamide
CID 90685898
N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206
3-(ethylsulfanylmethyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267890
N-propyl-3-(pyridin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268531
N'-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83039936
4-methoxy-N-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]benzenesulfonamide
CID 59362047
5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-thiadiazole-3,5-diamine
CID 66280964

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 65268124) is N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine is COCCNc1nc(Cc2ccc(OC)cc2)ns1.
What is the InChIKey of N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is DOOITTSDABVBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-17-8-7-14-13-15-12(16-19-13)9-10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15,16).
What are the key properties of N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 279.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).