3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H21N3O2S — CID 35213118

IUPAC3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC=CCc1ccccc1OCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C21H21N3O2S/c1-4-7-16-8-5-6-9-18(16)26-13-19-23-24-21(27-19)22-20(25)17-11-10-14(2)15(3)12-17/h4-6,8-12H,1,7,13H2,2-3H3,(H,22,24,25)
InChIKeyFTVHTMOBFJCWLD-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.71
Rot. Bonds7

About 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 35213118) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID35213118
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC=CCc1ccccc1OCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C21H21N3O2S/c1-4-7-16-8-5-6-9-18(16)26-13-19-23-24-21(27-19)22-20(25)17-11-10-14(2)15(3)12-17/h4-6,8-12H,1,7,13H2,2-3H3,(H,22,24,25)
InChIKeyFTVHTMOBFJCWLD-UHFFFAOYSA-N
XLogP4.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 11078884
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704
4-ethoxy-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 86938318
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
N-[5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012041
3-methoxy-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51228862
4-fluoro-N-(5-prop-2-enyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7370765
N-[5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 879284
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 35213118) is 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide is C=CCc1ccccc1OCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1.
What is the InChIKey of 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FTVHTMOBFJCWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-7-16-8-5-6-9-18(16)26-13-19-23-24-21(27-19)22-20(25)17-11-10-14(2)15(3)12-17/h4-6,8-12H,1,7,13H2,2-3H3,(H,22,24,25).
What are the key properties of 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 379.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[5-[(2-prop-2-enylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 35213118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).