2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide

C17H23N3O2S — CID 118721855

IUPAC2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)NC1=NN(C(=O)C(C)C)C(C)(c2ccccc2)S1
InChIInChI=1S/C17H23N3O2S/c1-11(2)14(21)18-16-19-20(15(22)12(3)4)17(5,23-16)13-9-7-6-8-10-13/h6-12H,1-5H3,(H,18,19,21)
InChIKeyGTGAYNGGWCIHGW-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.13
Rot. Bonds3

About 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 118721855) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID118721855
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)NC1=NN(C(=O)C(C)C)C(C)(c2ccccc2)S1
InChIInChI=1S/C17H23N3O2S/c1-11(2)14(21)18-16-19-20(15(22)12(3)4)17(5,23-16)13-9-7-6-8-10-13/h6-12H,1-5H3,(H,18,19,21)
InChIKeyGTGAYNGGWCIHGW-UHFFFAOYSA-N
XLogP3.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide (CID 118721855) is 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide is CC(C)C(=O)NC1=NN(C(=O)C(C)C)C(C)(c2ccccc2)S1.
What is the InChIKey of 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is GTGAYNGGWCIHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11(2)14(21)18-16-19-20(15(22)12(3)4)17(5,23-16)13-9-7-6-8-10-13/h6-12H,1-5H3,(H,18,19,21).
What are the key properties of 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 333.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-methyl-4-(2-methylpropanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 118721855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).