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

C23H23ClN4O2S — CID 55451065

IUPAC2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
SMILESCc1nc2ccccc2n1CCCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN4O2S/c1-16-26-20-5-2-3-6-21(20)28(16)12-4-11-25-22(29)13-18-15-31-23(27-18)14-30-19-9-7-17(24)8-10-19/h2-3,5-10,15H,4,11-14H2,1H3,(H,25,29)
InChIKeyXEFUPCIEVIWEDF-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.78
Rot. Bonds9

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

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide (PubChem CID 55451065) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
PubChem CID55451065
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
SMILESCc1nc2ccccc2n1CCCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN4O2S/c1-16-26-20-5-2-3-6-21(20)28(16)12-4-11-25-22(29)13-18-15-31-23(27-18)14-30-19-9-7-17(24)8-10-19/h2-3,5-10,15H,4,11-14H2,1H3,(H,25,29)
InChIKeyXEFUPCIEVIWEDF-UHFFFAOYSA-N
XLogP4.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.78
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-[ethylsulfonyl(methyl)amino]propyl]acetamide
CID 55961282
2-(4-chlorophenoxy)-2-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 51862887
3-(4-chlorophenyl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 51336912
N'-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]pyridine-2-carbohydrazide
CID 35076867
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 112767743
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 27286822
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-thiophen-2-ylacetamide
CID 51711691
N-[3-(methylamino)propyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119432048
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340316
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 46649581
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(3-cyclohexyloxypropyl)acetamide
CID 55463191
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55577890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide (CID 55451065) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide is Cc1nc2ccccc2n1CCCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide?
The InChIKey is XEFUPCIEVIWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-16-26-20-5-2-3-6-21(20)28(16)12-4-11-25-22(29)13-18-15-31-23(27-18)14-30-19-9-7-17(24)8-10-19/h2-3,5-10,15H,4,11-14H2,1H3,(H,25,29).
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide?
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide has a molecular weight of 454.98 g/mol, XLogP of 4.78, 9 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-(2-methylbenzimidazol-1-yl)propyl]acetamide is sourced from PubChem (CID 55451065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).