2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide

C18H24ClN3O4S2 — CID 55961282

IUPAC2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H24ClN3O4S2/c1-3-28(24,25)22(2)10-4-9-20-17(23)11-15-13-27-18(21-15)12-26-16-7-5-14(19)6-8-16/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,23)
InChIKeyURBDFJGODAEQHI-UHFFFAOYSA-N
MW445.99 g/mol
LogP2.71
Rot. Bonds11

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide (PubChem CID 55961282) has the molecular formula C18H24ClN3O4S2 and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide
PubChem CID55961282
Molecular FormulaC18H24ClN3O4S2
Molecular Weight445.99 g/mol
Exact Mass445.09
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H24ClN3O4S2/c1-3-28(24,25)22(2)10-4-9-20-17(23)11-15-13-27-18(21-15)12-26-16-7-5-14(19)6-8-16/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,23)
InChIKeyURBDFJGODAEQHI-UHFFFAOYSA-N
XLogP2.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 52.71
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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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55451065
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-cyclohexyloxypropyl)acetamide
CID 55463191
N-[2-(dimethylamino)ethyl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 110316414
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 33296953
N-[3-(methylamino)propyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119432048
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-propylphenyl)acetamide
CID 18231102
5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 119234934
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 27286822
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257
2-[2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 110341832
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 24524667

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide (CID 55961282) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide is CCS(=O)(=O)N(C)CCCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide?
The InChIKey is URBDFJGODAEQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S2/c1-3-28(24,25)22(2)10-4-9-20-17(23)11-15-13-27-18(21-15)12-26-16-7-5-14(19)6-8-16/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide?
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide has a molecular weight of 445.99 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-[ethylsulfonyl(methyl)amino]propyl]acetamide is sourced from PubChem (CID 55961282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).