1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone

C13H18N4OS — CID 79363959

IUPAC1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCCCCn1ccnc1
InChIInChI=1S/C13H18N4OS/c1-10-12(11(2)18)13(19-16-10)15-5-3-4-7-17-8-6-14-9-17/h6,8-9,15H,3-5,7H2,1-2H3
InChIKeyBRUUHPGSVXSHEK-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.74
Rot. Bonds7

About 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone

1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone (PubChem CID 79363959) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
PubChem CID79363959
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1NCCCCn1ccnc1
InChIInChI=1S/C13H18N4OS/c1-10-12(11(2)18)13(19-16-10)15-5-3-4-7-17-8-6-14-9-17/h6,8-9,15H,3-5,7H2,1-2H3
InChIKeyBRUUHPGSVXSHEK-UHFFFAOYSA-N
XLogP2.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone (CID 79363959) is 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1NCCCCn1ccnc1.
What is the InChIKey of 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
The InChIKey is BRUUHPGSVXSHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-12(11(2)18)13(19-16-10)15-5-3-4-7-17-8-6-14-9-17/h6,8-9,15H,3-5,7H2,1-2H3.
What are the key properties of 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone?
1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone has a molecular weight of 278.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 79363959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).