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

C9H15N3O2S — CID 4713653

IUPAC1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOCCCNc1nc(CC(C)=O)ns1
InChIInChI=1S/C9H15N3O2S/c1-7(13)6-8-11-9(15-12-8)10-4-3-5-14-2/h3-6H2,1-2H3,(H,10,11,12)
InChIKeyNZSOLCOKNLAXHP-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.12
Rot. Bonds7

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

1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 4713653) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID4713653
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOCCCNc1nc(CC(C)=O)ns1
InChIInChI=1S/C9H15N3O2S/c1-7(13)6-8-11-9(15-12-8)10-4-3-5-14-2/h3-6H2,1-2H3,(H,10,11,12)
InChIKeyNZSOLCOKNLAXHP-UHFFFAOYSA-N
XLogP1.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 4713653) is 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is COCCCNc1nc(CC(C)=O)ns1.
What is the InChIKey of 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is NZSOLCOKNLAXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7(13)6-8-11-9(15-12-8)10-4-3-5-14-2/h3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 229.30 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 4713653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).