3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one

C15H20N2OS — CID 11616081

IUPAC3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one
SMILESCCC(C)C(=O)CC1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C15H20N2OS/c1-4-11(2)13(18)10-15(3)17-16-14(19-15)12-8-6-5-7-9-12/h5-9,11,17H,4,10H2,1-3H3
InChIKeyWIOMQVHQDLEDCM-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.41
Rot. Bonds5

About 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one

3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one (PubChem CID 11616081) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one
PubChem CID11616081
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one
SMILESCCC(C)C(=O)CC1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C15H20N2OS/c1-4-11(2)13(18)10-15(3)17-16-14(19-15)12-8-6-5-7-9-12/h5-9,11,17H,4,10H2,1-3H3
InChIKeyWIOMQVHQDLEDCM-UHFFFAOYSA-N
XLogP3.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)-1-phenylethanone
CID 13172673
2-[(2R)-2-methyl-5-(4-methylphenyl)-3H-1,3,4-thiadiazol-2-yl]-N-phenylacetamide
CID 7046744
ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate
CID 126091650
methyl 4-[hydroxy-[2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetyl]amino]benzoate
CID 15447243
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819
(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 823854
2-methyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)butanamide
CID 42957088
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
3-methyl-1-(1-phenylnaphthalen-2-yl)pentan-2-one
CID 123805780
1-amino-5-methyl-1-phenylheptan-4-one
CID 116570769
4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 141480606

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one?
The IUPAC name of 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one (CID 11616081) is 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one.
What is the SMILES notation for 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one?
The canonical SMILES for 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one is CCC(C)C(=O)CC1(C)NN=C(c2ccccc2)S1.
What is the InChIKey of 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one?
The InChIKey is WIOMQVHQDLEDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-11(2)13(18)10-15(3)17-16-14(19-15)12-8-6-5-7-9-12/h5-9,11,17H,4,10H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one?
3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one has a molecular weight of 276.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)pentan-2-one is sourced from PubChem (CID 11616081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).