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

C14H19N3O2S — CID 79732958

IUPAC5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nnc(CNC(C)(C)C)s2)cc1O
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)15-8-12-16-17-13(20-12)9-5-6-11(19-4)10(18)7-9/h5-7,15,18H,8H2,1-4H3
InChIKeyDFSMCANZESOAHP-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.81
Rot. Bonds4

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

5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol (PubChem CID 79732958) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
PubChem CID79732958
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nnc(CNC(C)(C)C)s2)cc1O
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)15-8-12-16-17-13(20-12)9-5-6-11(19-4)10(18)7-9/h5-7,15,18H,8H2,1-4H3
InChIKeyDFSMCANZESOAHP-UHFFFAOYSA-N
XLogP2.81
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol (CID 79732958) is 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol is COc1ccc(-c2nnc(CNC(C)(C)C)s2)cc1O.
What is the InChIKey of 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
The InChIKey is DFSMCANZESOAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)15-8-12-16-17-13(20-12)9-5-6-11(19-4)10(18)7-9/h5-7,15,18H,8H2,1-4H3.
What are the key properties of 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol?
5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol has a molecular weight of 293.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyphenol is sourced from PubChem (CID 79732958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).