N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

C22H21ClFN3O3S — CID 55896945

IUPACN-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2F)n1
InChIInChI=1S/C22H21ClFN3O3S/c1-27(11-4-12-30-17-9-7-15(23)8-10-17)20(28)13-16-14-31-22(25-16)26-21(29)18-5-2-3-6-19(18)24/h2-3,5-10,14H,4,11-13H2,1H3,(H,25,26,29)
InChIKeyZKMIMLPKUIQTQQ-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.66
Rot. Bonds9

About N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide

N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (PubChem CID 55896945) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
PubChem CID55896945
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC NameN-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2F)n1
InChIInChI=1S/C22H21ClFN3O3S/c1-27(11-4-12-30-17-9-7-15(23)8-10-17)20(28)13-16-14-31-22(25-16)26-21(29)18-5-2-3-6-19(18)24/h2-3,5-10,14H,4,11-13H2,1H3,(H,25,26,29)
InChIKeyZKMIMLPKUIQTQQ-UHFFFAOYSA-N
XLogP4.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55896812
2-fluoro-N-[4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55719710
N-[4-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704551
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 62799435
2-fluoro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 55704463
2-methyl-N-[4-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 55772290
2-fluoro-N-[4-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 55894255
ethyl 2-[2-[(2,3-difluorobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 60620680
2-fluoro-N-[4-[2-oxo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 56557619
2-fluoro-N-[4-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55719953
N-[4-[2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55706955
2-fluoro-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 47730257

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide (CID 55896945) is N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is CN(CCCOc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2F)n1.
What is the InChIKey of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
The InChIKey is ZKMIMLPKUIQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-27(11-4-12-30-17-9-7-15(23)8-10-17)20(28)13-16-14-31-22(25-16)26-21(29)18-5-2-3-6-19(18)24/h2-3,5-10,14H,4,11-13H2,1H3,(H,25,26,29).
What are the key properties of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide?
N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide has a molecular weight of 461.95 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55896945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).