N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C21H21N3O4S — CID 55545979

IUPACN-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2SCc2cc(C)no2)cc1NC(C)=O
InChIInChI=1S/C21H21N3O4S/c1-13-10-16(28-24-13)12-29-20-7-5-4-6-17(20)21(26)23-15-8-9-19(27-3)18(11-15)22-14(2)25/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyXHCZPYXIUJKLRV-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.49
Rot. Bonds7

About N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 55545979) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
PubChem CID55545979
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2SCc2cc(C)no2)cc1NC(C)=O
InChIInChI=1S/C21H21N3O4S/c1-13-10-16(28-24-13)12-29-20-7-5-4-6-17(20)21(26)23-15-8-9-19(27-3)18(11-15)22-14(2)25/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyXHCZPYXIUJKLRV-UHFFFAOYSA-N
XLogP4.49
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246259
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
2-chloro-N-(2-methoxyethyl)-4-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzamide
CID 55878277
N-[4-(difluoromethoxy)phenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246337
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
N-(4-amino-3,5-dichlorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55522562
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55653638
methyl 4-methyl-3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 55433637
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55908201
N-(1-hydroxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 110887316
propan-2-yl 3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 134037145

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 55545979) is N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is COc1ccc(NC(=O)c2ccccc2SCc2cc(C)no2)cc1NC(C)=O.
What is the InChIKey of N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is XHCZPYXIUJKLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-10-16(28-24-13)12-29-20-7-5-4-6-17(20)21(26)23-15-8-9-19(27-3)18(11-15)22-14(2)25/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55545979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).