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

C13H18N4OS — CID 136812869

IUPAC3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
SMILESCCCNC(CC)c1nnc(-c2c[nH]ccc2=O)s1
InChIInChI=1S/C13H18N4OS/c1-3-6-15-10(4-2)13-17-16-12(19-13)9-8-14-7-5-11(9)18/h5,7-8,10,15H,3-4,6H2,1-2H3,(H,14,18)
InChIKeyYWXZHSWZVSAYJV-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.34
Rot. Bonds6

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

3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one (PubChem CID 136812869) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
PubChem CID136812869
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
SMILESCCCNC(CC)c1nnc(-c2c[nH]ccc2=O)s1
InChIInChI=1S/C13H18N4OS/c1-3-6-15-10(4-2)13-17-16-12(19-13)9-8-14-7-5-11(9)18/h5,7-8,10,15H,3-4,6H2,1-2H3,(H,14,18)
InChIKeyYWXZHSWZVSAYJV-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one (CID 136812869) is 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one is CCCNC(CC)c1nnc(-c2c[nH]ccc2=O)s1.
What is the InChIKey of 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
The InChIKey is YWXZHSWZVSAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-6-15-10(4-2)13-17-16-12(19-13)9-8-14-7-5-11(9)18/h5,7-8,10,15H,3-4,6H2,1-2H3,(H,14,18).
What are the key properties of 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one?
3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one has a molecular weight of 278.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).