N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide

C13H15N3OS — CID 665668

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C13H15N3OS/c1-9(2)12(17)14-13-16-15-11(18-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16,17)
InChIKeyHHHYBSCMLRAWGG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.72
Rot. Bonds4

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide (PubChem CID 665668) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide
PubChem CID665668
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C13H15N3OS/c1-9(2)12(17)14-13-16-15-11(18-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16,17)
InChIKeyHHHYBSCMLRAWGG-UHFFFAOYSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide (CID 665668) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide is CC(C)C(=O)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide?
The InChIKey is HHHYBSCMLRAWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9(2)12(17)14-13-16-15-11(18-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16,17).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide has a molecular weight of 261.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 665668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).