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

C19H27N3O2S — CID 118721856

IUPAC3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)NC1=NN(C(=O)CC(C)C)C(C)(c2ccccc2)S1
InChIInChI=1S/C19H27N3O2S/c1-13(2)11-16(23)20-18-21-22(17(24)12-14(3)4)19(5,25-18)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,20,21,23)
InChIKeyOSSVSMDGQRWKKE-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.91
Rot. Bonds5

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

3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 118721856) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID118721856
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(C)CC(=O)NC1=NN(C(=O)CC(C)C)C(C)(c2ccccc2)S1
InChIInChI=1S/C19H27N3O2S/c1-13(2)11-16(23)20-18-21-22(17(24)12-14(3)4)19(5,25-18)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,20,21,23)
InChIKeyOSSVSMDGQRWKKE-UHFFFAOYSA-N
XLogP3.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide (CID 118721856) is 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide is CC(C)CC(=O)NC1=NN(C(=O)CC(C)C)C(C)(c2ccccc2)S1.
What is the InChIKey of 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is OSSVSMDGQRWKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-13(2)11-16(23)20-18-21-22(17(24)12-14(3)4)19(5,25-18)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3,(H,20,21,23).
What are the key properties of 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide?
3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 361.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-methyl-4-(3-methylbutanoyl)-5-phenyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 118721856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).