5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol

C15H21N3O2S — CID 79735637

IUPAC5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nnc(CCNC(C)(C)C)s2)cc1O
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)16-8-7-13-17-18-14(21-13)10-5-6-12(20-4)11(19)9-10/h5-6,9,16,19H,7-8H2,1-4H3
InChIKeySSTWZUIOIAPBFO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.85
Rot. Bonds5

About 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol

5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol (PubChem CID 79735637) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
PubChem CID79735637
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nnc(CCNC(C)(C)C)s2)cc1O
InChIInChI=1S/C15H21N3O2S/c1-15(2,3)16-8-7-13-17-18-14(21-13)10-5-6-12(20-4)11(19)9-10/h5-6,9,16,19H,7-8H2,1-4H3
InChIKeySSTWZUIOIAPBFO-UHFFFAOYSA-N
XLogP2.85
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732958
5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732174
2-methyl-N-[2-(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 102922985
2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
CID 58390890
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885725
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-methoxy-5-[5-(methylaminomethyl)-1,3-thiazol-2-yl]phenol
CID 61280570
5-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]-2-methoxyphenol
CID 61282140
4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885721
2-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propan-2-amine
CID 64865802
2-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-methylethanamine
CID 82103000

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol (CID 79735637) is 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol is COc1ccc(-c2nnc(CCNC(C)(C)C)s2)cc1O.
What is the InChIKey of 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
The InChIKey is SSTWZUIOIAPBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2,3)16-8-7-13-17-18-14(21-13)10-5-6-12(20-4)11(19)9-10/h5-6,9,16,19H,7-8H2,1-4H3.
What are the key properties of 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol has a molecular weight of 307.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(tert-butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol is sourced from PubChem (CID 79735637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).