1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone

C13H17N3OS — CID 91213777

IUPAC1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone
SMILESCCCC1(c2ccccc2)SC(N)=NN1C(C)=O
InChIInChI=1S/C13H17N3OS/c1-3-9-13(11-7-5-4-6-8-11)16(10(2)17)15-12(14)18-13/h4-8H,3,9H2,1-2H3,(H2,14,15)
InChIKeyMRWYUXMMEACEOH-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.46
Rot. Bonds3

About 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone

1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone (PubChem CID 91213777) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone
PubChem CID91213777
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone
SMILESCCCC1(c2ccccc2)SC(N)=NN1C(C)=O
InChIInChI=1S/C13H17N3OS/c1-3-9-13(11-7-5-4-6-8-11)16(10(2)17)15-12(14)18-13/h4-8H,3,9H2,1-2H3,(H2,14,15)
InChIKeyMRWYUXMMEACEOH-UHFFFAOYSA-N
XLogP2.46
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-acetyl-5-[2-(methanesulfonamido)ethyl]-5-phenyl-1,3,4-thiadiazol-2-yl]acetamide
CID 67039197
tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
CID 11487342
N-[2-[3-acetyl-5-(2-oxopiperidin-1-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]methanesulfonamide
CID 11858428
1-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)ethanone
CID 11737103
2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide
CID 70935143
N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide;ethane
CID 144940333
N-[4-acetyl-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 59384457
1-[5-(2-fluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone
CID 11347560
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
1-(5-hydroxy-3,5-diphenyl-4H-pyrazol-1-yl)ethanone
CID 102387868
1-[5-(3,5-difluorophenyl)-2-methyl-2-phenyl-1,3,4-thiadiazol-3-yl]ethanone
CID 11438970
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone?
The IUPAC name of 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone (CID 91213777) is 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone?
The canonical SMILES for 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone is CCCC1(c2ccccc2)SC(N)=NN1C(C)=O.
What is the InChIKey of 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone?
The InChIKey is MRWYUXMMEACEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-9-13(11-7-5-4-6-8-11)16(10(2)17)15-12(14)18-13/h4-8H,3,9H2,1-2H3,(H2,14,15).
What are the key properties of 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone?
1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone has a molecular weight of 263.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone is sourced from PubChem (CID 91213777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).