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

C22H22ClN3O3S — CID 55896812

IUPACN-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H22ClN3O3S/c1-26(12-5-13-29-19-10-8-17(23)9-11-19)20(27)14-18-15-30-22(24-18)25-21(28)16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3,(H,24,25,28)
InChIKeyJIIRAZYTRBZPRM-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.52
Rot. Bonds9

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

N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55896812) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55896812
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1
InChIInChI=1S/C22H22ClN3O3S/c1-26(12-5-13-29-19-10-8-17(23)9-11-19)20(27)14-18-15-30-22(24-18)25-21(28)16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3,(H,24,25,28)
InChIKeyJIIRAZYTRBZPRM-UHFFFAOYSA-N
XLogP4.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.52
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]-2-fluorobenzamide
CID 55896945
N-[4-[2-[methyl(2-methylpropyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 134058671
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 62799435
N-[3-[3-(4-chlorophenoxy)propyl-methylamino]-3-oxopropyl]benzamide
CID 55896935
N-[4-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18163531
2-methyl-N-[4-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 55772290
N-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 51191475
N-[4-[2-(ethoxyamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18169150
4-chloro-N-[4-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41230136
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
N-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 31832978
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenoxy)ethyl]-N-methylacetamide
CID 31285188

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 55896812) is N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is CN(CCCOc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is JIIRAZYTRBZPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-26(12-5-13-29-19-10-8-17(23)9-11-19)20(27)14-18-15-30-22(24-18)25-21(28)16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3,(H,24,25,28).
What are the key properties of N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[2-[3-(4-chlorophenoxy)propyl-methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 443.96 g/mol, XLogP of 4.52, 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]benzamide is sourced from PubChem (CID 55896812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).