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

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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).