3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one

C13H18N4OS — CID 136812823

IUPAC3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
SMILESCCCNCCCc1nnc(-c2c[nH]ccc2=O)s1
InChIInChI=1S/C13H18N4OS/c1-2-6-14-7-3-4-12-16-17-13(19-12)10-9-15-8-5-11(10)18/h5,8-9,14H,2-4,6-7H2,1H3,(H,15,18)
InChIKeyPFRUYBKDCDIVLR-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.83
Rot. Bonds7

About 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one

3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one (PubChem CID 136812823) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
PubChem CID136812823
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
SMILESCCCNCCCc1nnc(-c2c[nH]ccc2=O)s1
InChIInChI=1S/C13H18N4OS/c1-2-6-14-7-3-4-12-16-17-13(19-12)10-9-15-8-5-11(10)18/h5,8-9,14H,2-4,6-7H2,1H3,(H,15,18)
InChIKeyPFRUYBKDCDIVLR-UHFFFAOYSA-N
XLogP1.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
CID 136812869
4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 106503504
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
N-propyl-3-(5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazol-2-yl)propan-1-amine
CID 80739251
3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 114031492
3-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107966932
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
3-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 104786719
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
3-[5-[3-(2-methoxyethylamino)propyl]-1,3,4-thiadiazol-2-yl]-2-methylphenol
CID 82811298
N-(2-methoxyethyl)-3-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 79212727
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one (CID 136812823) is 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one is CCCNCCCc1nnc(-c2c[nH]ccc2=O)s1.
What is the InChIKey of 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
The InChIKey is PFRUYBKDCDIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-6-14-7-3-4-12-16-17-13(19-12)10-9-15-8-5-11(10)18/h5,8-9,14H,2-4,6-7H2,1H3,(H,15,18).
What are the key properties of 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one has a molecular weight of 278.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).