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

C22H23BrN2O3S — CID 46009243

IUPAC3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
SMILESCOCCCN(Cc1csc(COc2ccccc2)n1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H23BrN2O3S/c1-27-12-6-11-25(22(26)17-7-5-8-18(23)13-17)14-19-16-29-21(24-19)15-28-20-9-3-2-4-10-20/h2-5,7-10,13,16H,6,11-12,14-15H2,1H3
InChIKeyKMLDKEDCKFAPSC-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.16
Rot. Bonds10

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

3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 46009243) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID46009243
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Name3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
SMILESCOCCCN(Cc1csc(COc2ccccc2)n1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H23BrN2O3S/c1-27-12-6-11-25(22(26)17-7-5-8-18(23)13-17)14-19-16-29-21(24-19)15-28-20-9-3-2-4-10-20/h2-5,7-10,13,16H,6,11-12,14-15H2,1H3
InChIKeyKMLDKEDCKFAPSC-UHFFFAOYSA-N
XLogP5.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.16
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

3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46009530
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 46008413
N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 24714209
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 42682491
N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propylbenzamide
CID 42682532
4-fluoro-N-(3-methoxypropyl)-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008783
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 42682417
3-bromo-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46008723
N-(2-methoxyethyl)-2-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009190
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 42682425
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-2-methylbenzamide
CID 42682488
3-methoxy-N-(2-methoxyethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide (CID 46009243) is 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide is COCCCN(Cc1csc(COc2ccccc2)n1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is KMLDKEDCKFAPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-27-12-6-11-25(22(26)17-7-5-8-18(23)13-17)14-19-16-29-21(24-19)15-28-20-9-3-2-4-10-20/h2-5,7-10,13,16H,6,11-12,14-15H2,1H3.
What are the key properties of 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide?
3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 475.41 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 46009243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).