2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide

C22H22ClN3O4S — CID 55878277

IUPAC2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)c2ccccc2SCc2cc(C)no2)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-14-11-16(30-26-14)13-31-20-6-4-3-5-18(20)22(28)25-15-7-8-17(19(23)12-15)21(27)24-9-10-29-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyROUVACKTSOLEHC-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.56
Rot. Bonds9

About 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide

2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide (PubChem CID 55878277) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
PubChem CID55878277
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
SMILESCOCCNC(=O)c1ccc(NC(=O)c2ccccc2SCc2cc(C)no2)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-14-11-16(30-26-14)13-31-20-6-4-3-5-18(20)22(28)25-15-7-8-17(19(23)12-15)21(27)24-9-10-29-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyROUVACKTSOLEHC-UHFFFAOYSA-N
XLogP4.56
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246259
N-(4-amino-3,5-dichlorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55522562
N-(4-bromophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55433932
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-(3-methylphenyl)benzamide
CID 51246069
N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55545979
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
N-[4-(difluoromethoxy)phenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246337
propan-2-yl 3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 134037145
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 51246767
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 51246358
methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 55433637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide (CID 55878277) is 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide is COCCNC(=O)c1ccc(NC(=O)c2ccccc2SCc2cc(C)no2)cc1Cl.
What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide?
The InChIKey is ROUVACKTSOLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-14-11-16(30-26-14)13-31-20-6-4-3-5-18(20)22(28)25-15-7-8-17(19(23)12-15)21(27)24-9-10-29-2/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide?
2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide has a molecular weight of 459.96 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide is sourced from PubChem (CID 55878277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).