N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide

C22H22ClFN2O3S — CID 42682425

IUPACN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2O3S/c1-28-12-2-11-26(22(27)16-3-7-18(24)8-4-16)13-19-15-30-21(25-19)14-29-20-9-5-17(23)6-10-20/h3-10,15H,2,11-14H2,1H3
InChIKeyLTUPZOYVXYHWEC-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.19
Rot. Bonds10

About N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide (PubChem CID 42682425) has the molecular formula C22H22ClFN2O3S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide
PubChem CID42682425
Molecular FormulaC22H22ClFN2O3S
Molecular Weight448.95 g/mol
Exact Mass448.10
IUPAC NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2O3S/c1-28-12-2-11-26(22(27)16-3-7-18(24)8-4-16)13-19-15-30-21(25-19)14-29-20-9-5-17(23)6-10-20/h3-10,15H,2,11-14H2,1H3
InChIKeyLTUPZOYVXYHWEC-UHFFFAOYSA-N
XLogP5.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 46008413
4-fluoro-N-(3-methoxypropyl)-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008783
4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 42682409
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 42682417
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 46013156
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46008327
4-fluoro-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008063
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009243
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 46008342
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42682491
N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 24714209
N-[3-(dimethylamino)propyl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42682512

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide (CID 42682425) is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide is COCCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide?
The InChIKey is LTUPZOYVXYHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3S/c1-28-12-2-11-26(22(27)16-3-7-18(24)8-4-16)13-19-15-30-21(25-19)14-29-20-9-5-17(23)6-10-20/h3-10,15H,2,11-14H2,1H3.
What are the key properties of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide?
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide has a molecular weight of 448.95 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42682425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).