3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide

C13H16N4OS — CID 133335514

IUPAC3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide
SMILESCCc1nsc(NCc2cccc(C(=O)NC)c2)n1
InChIInChI=1S/C13H16N4OS/c1-3-11-16-13(19-17-11)15-8-9-5-4-6-10(7-9)12(18)14-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyHTKMJRDXBOVRRR-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.07
Rot. Bonds5

About 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide

3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide (PubChem CID 133335514) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide
PubChem CID133335514
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide
SMILESCCc1nsc(NCc2cccc(C(=O)NC)c2)n1
InChIInChI=1S/C13H16N4OS/c1-3-11-16-13(19-17-11)15-8-9-5-4-6-10(7-9)12(18)14-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyHTKMJRDXBOVRRR-UHFFFAOYSA-N
XLogP2.07
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzamide
CID 133317052
3-ethyl-N-methylbenzamide
CID 59115297
N-[3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133335548
4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol
CID 115680838
3-methyl-5-(methylamino)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,2-thiazole-4-carboxamide
CID 32918468
N-methyl-3-[[[5-methyl-2-[[3-(methylcarbamoyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]benzamide
CID 133349118
3-fluoro-N-[3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]benzamide
CID 133319767
3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide
CID 133312538
3-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335113
2-(2-aminoethyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120621953
N-(3H-benzimidazol-5-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 126836079
2-amino-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91766936

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide (CID 133335514) is 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide is CCc1nsc(NCc2cccc(C(=O)NC)c2)n1.
What is the InChIKey of 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide?
The InChIKey is HTKMJRDXBOVRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-11-16-13(19-17-11)15-8-9-5-4-6-10(7-9)12(18)14-2/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide?
3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide has a molecular weight of 276.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 133335514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).