1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

C12H20N4O2S — CID 4713658

IUPAC1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(NCCCN2CCOCC2)n1
InChIInChI=1S/C12H20N4O2S/c1-10(17)9-11-14-12(19-15-11)13-3-2-4-16-5-7-18-8-6-16/h2-9H2,1H3,(H,13,14,15)
InChIKeyZIHQABCTOOLNML-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.80
Rot. Bonds7

About 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 4713658) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID4713658
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(NCCCN2CCOCC2)n1
InChIInChI=1S/C12H20N4O2S/c1-10(17)9-11-14-12(19-15-11)13-3-2-4-16-5-7-18-8-6-16/h2-9H2,1H3,(H,13,14,15)
InChIKeyZIHQABCTOOLNML-UHFFFAOYSA-N
XLogP0.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 4713658) is 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(NCCCN2CCOCC2)n1.
What is the InChIKey of 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is ZIHQABCTOOLNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-10(17)9-11-14-12(19-15-11)13-3-2-4-16-5-7-18-8-6-16/h2-9H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 284.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-morpholin-4-ylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 4713658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).