4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one

C9H16N2O2S — CID 106380853

IUPAC4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCOCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-13-5-3-2-4-10-6-8-7-14-9(12)11-8/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyOLDBIKRNVLXQFH-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.95
Rot. Bonds7

About 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one

4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380853) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106380853
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one
SMILESCOCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H16N2O2S/c1-13-5-3-2-4-10-6-8-7-14-9(12)11-8/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyOLDBIKRNVLXQFH-UHFFFAOYSA-N
XLogP0.95
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-(1-amino-3-methoxypropyl)-3H-1,3-thiazol-2-one
CID 103113132
4-[(2-methoxyethylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113155
4-[[(3-methoxy-3-methylbutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379634
4-[[(3-methyloxetan-3-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379635
4-[(1-ethoxypropan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379693
4-[(1-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379700
4-[(4-methoxybutan-2-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379815
4-[(oxepan-4-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379842
4-[[(3-methoxycyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379865
4-[[(3-ethoxycyclobutyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379867
4-[(oxolan-3-ylmethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106379936
4-[(pentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380015

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one (CID 106380853) is 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one is COCCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OLDBIKRNVLXQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-13-5-3-2-4-10-6-8-7-14-9(12)11-8/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 216.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxybutylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).