2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

C26H25ClN2O4S — CID 11562349

IUPAC2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C26H25ClN2O4S/c1-18-15-21(29-11-13-34(32)14-12-29)8-9-23(18)28-25(30)17-33-24-10-7-20(27)16-22(24)26(31)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,28,30)
InChIKeyNFGYTKSICSUJIR-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.47
Rot. Bonds7

About 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (PubChem CID 11562349) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
PubChem CID11562349
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C26H25ClN2O4S/c1-18-15-21(29-11-13-34(32)14-12-29)8-9-23(18)28-25(30)17-33-24-10-7-20(27)16-22(24)26(31)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,28,30)
InChIKeyNFGYTKSICSUJIR-UHFFFAOYSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-(phenylcarbonyl)phenoxy)-N-phenylacetamide
CID 465669
2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 486523
2-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 486533
2-[4-chloro-2-(3-chloro-5-methyl-benzoyl)phenoxy]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 486536
2-[4-chloro-2-(3-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 9871406
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 11562925
4-Morpholinepropanamide, N-[4-[[2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]-
CID 11577778
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(o-tolyl)acetamide
CID 11589736
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methyl-phenyl]acetamide
CID 11599169
2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11635009
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
2-(4-chloro-2-methylphenoxy)-N-[2-(4-morpholinylcarbonyl)phenyl]acetamide
CID 4933055

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The IUPAC name of 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (CID 11562349) is 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The InChIKey is NFGYTKSICSUJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-18-15-21(29-11-13-34(32)14-12-29)8-9-23(18)28-25(30)17-33-24-10-7-20(27)16-22(24)26(31)19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3,(H,28,30).
What are the key properties of 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide has a molecular weight of 497.02 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-4-chlorophenoxy)-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is sourced from PubChem (CID 11562349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).