2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

C13H17ClN4O2S — CID 114396340

IUPAC2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESCOCCN(C)c1cnn(Cc2nc(CCl)cs2)c(=O)c1
InChIInChI=1S/C13H17ClN4O2S/c1-17(3-4-20-2)11-5-13(19)18(15-7-11)8-12-16-10(6-14)9-21-12/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyREPYFNYUZGVHDQ-UHFFFAOYSA-N
MW328.83 g/mol
LogP1.57
Rot. Bonds7

About 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (PubChem CID 114396340) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
PubChem CID114396340
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESCOCCN(C)c1cnn(Cc2nc(CCl)cs2)c(=O)c1
InChIInChI=1S/C13H17ClN4O2S/c1-17(3-4-20-2)11-5-13(19)18(15-7-11)8-12-16-10(6-14)9-21-12/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyREPYFNYUZGVHDQ-UHFFFAOYSA-N
XLogP1.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodophenyl)methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396924
2-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
CID 114396336
2-[(5-bromo-3-pyridinyl)methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396921
2-[2-(2-chloroethoxy)ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394318
2-(2-amino-3,3-dimethylbutyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394768
2-[2-(2-aminoethoxy)ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103482433
2-(2,2-diethoxyethyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396159
2-[2-[2-(dimethylamino)ethylamino]ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114397564
2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114398991
6-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]hexanoic acid
CID 114393962
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-methoxyethyl)propan-1-amine
CID 61418492
2-(5-amino-4,4-dimethylpentyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114393723

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The IUPAC name of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (CID 114396340) is 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is COCCN(C)c1cnn(Cc2nc(CCl)cs2)c(=O)c1.
What is the InChIKey of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The InChIKey is REPYFNYUZGVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-17(3-4-20-2)11-5-13(19)18(15-7-11)8-12-16-10(6-14)9-21-12/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one has a molecular weight of 328.83 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is sourced from PubChem (CID 114396340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).