3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C12H19N3OS — CID 113383643

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(C2CC3CCC2C3)ns1
InChIInChI=1S/C12H19N3OS/c1-16-5-4-13-12-14-11(15-17-12)10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H,13,14,15)
InChIKeyALDWJPAAKJXBOM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.50
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 113383643) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID113383643
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(C2CC3CCC2C3)ns1
InChIInChI=1S/C12H19N3OS/c1-16-5-4-13-12-14-11(15-17-12)10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H,13,14,15)
InChIKeyALDWJPAAKJXBOM-UHFFFAOYSA-N
XLogP2.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(oxan-4-yl)-1,2,4-thiadiazol-5-amine
CID 65334797
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267594
N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-N-(2-methoxyethyl)acetamide
CID 113251596
3-(cyclopentylsulfanylmethyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267941
N-(2-methoxyethyl)-3-(4-propan-2-ylmorpholin-2-yl)-1,2,4-thiadiazol-5-amine
CID 79663860
N-(2-methoxyethyl)-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazol-5-amine
CID 116782404
5-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66278129
3-(1-ethoxy-4-methylcyclohexyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 116782401
3-cyclopropyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274036
3-(ethylsulfanylmethyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267890
(1R,2S,4S)-N-(3-methoxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 6594927

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 113383643) is 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(C2CC3CCC2C3)ns1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ALDWJPAAKJXBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-16-5-4-13-12-14-11(15-17-12)10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 113383643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).