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

C15H22N4OS — CID 80623470

IUPAC3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline
SMILESCN(C)c1cccc(Oc2nnc(CNC(C)(C)C)s2)c1
InChIInChI=1S/C15H22N4OS/c1-15(2,3)16-10-13-17-18-14(21-13)20-12-8-6-7-11(9-12)19(4)5/h6-9,16H,10H2,1-5H3
InChIKeyHFNSCDIZIAJXFQ-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.28
Rot. Bonds5

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

3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline (PubChem CID 80623470) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline
PubChem CID80623470
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline
SMILESCN(C)c1cccc(Oc2nnc(CNC(C)(C)C)s2)c1
InChIInChI=1S/C15H22N4OS/c1-15(2,3)16-10-13-17-18-14(21-13)20-12-8-6-7-11(9-12)19(4)5/h6-9,16H,10H2,1-5H3
InChIKeyHFNSCDIZIAJXFQ-UHFFFAOYSA-N
XLogP3.28
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline?
The IUPAC name of 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline (CID 80623470) is 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline.
What is the SMILES notation for 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline?
The canonical SMILES for 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline is CN(C)c1cccc(Oc2nnc(CNC(C)(C)C)s2)c1.
What is the InChIKey of 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline?
The InChIKey is HFNSCDIZIAJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-15(2,3)16-10-13-17-18-14(21-13)20-12-8-6-7-11(9-12)19(4)5/h6-9,16H,10H2,1-5H3.
What are the key properties of 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline?
3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline has a molecular weight of 306.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline is sourced from PubChem (CID 80623470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).