N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

C19H18BrN3O3S — CID 126181899

IUPACN-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S
InChIInChI=1S/C19H18BrN3O3S/c1-12-5-3-4-6-16(12)25-11-18-22-23(19(27)26-18)10-17(24)21-15-8-7-14(20)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyTVPZBAWNOQVFLT-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.80
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126181899) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126181899
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S
InChIInChI=1S/C19H18BrN3O3S/c1-12-5-3-4-6-16(12)25-11-18-22-23(19(27)26-18)10-17(24)21-15-8-7-14(20)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyTVPZBAWNOQVFLT-UHFFFAOYSA-N
XLogP4.80
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126166583
N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126177735
2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126173985
N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126165228
N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
CID 126159413
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
CID 4751381
2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126168566
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126157731
N-(4-bromo-2-methylphenyl)-2-pyrrol-1-ylacetamide
CID 110688631
N-(4-bromo-2-methylphenyl)-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 9091606
N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126164686
N-(4-bromo-2-methylphenyl)-2-naphthalen-1-yloxyacetamide
CID 1325558

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126181899) is N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1cc(Br)ccc1NC(=O)Cn1nc(COc2ccccc2C)oc1=S.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is TVPZBAWNOQVFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-12-5-3-4-6-16(12)25-11-18-22-23(19(27)26-18)10-17(24)21-15-8-7-14(20)9-13(15)2/h3-9H,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 448.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126181899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).