N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C20H29N3O3S — CID 118709483

IUPACN-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCOCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
InChIInChI=1S/C20H29N3O3S/c1-18(2,3)15(24)21-17-22-23(16(25)19(4,5)6)20(27-17,13-26-7)14-11-9-8-10-12-14/h8-12H,13H2,1-7H3,(H,21,22,24)
InChIKeyCJOIXQBAPHZHFF-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.54
Rot. Bonds3

About N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 118709483) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID118709483
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCOCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
InChIInChI=1S/C20H29N3O3S/c1-18(2,3)15(24)21-17-22-23(16(25)19(4,5)6)20(27-17,13-26-7)14-11-9-8-10-12-14/h8-12H,13H2,1-7H3,(H,21,22,24)
InChIKeyCJOIXQBAPHZHFF-UHFFFAOYSA-N
XLogP3.54
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 118709483) is N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is COCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C.
What is the InChIKey of N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is CJOIXQBAPHZHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-18(2,3)15(24)21-17-22-23(16(25)19(4,5)6)20(27-17,13-26-7)14-11-9-8-10-12-14/h8-12H,13H2,1-7H3,(H,21,22,24).
What are the key properties of N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 391.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylpropanoyl)-5-(methoxymethyl)-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118709483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).