N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide

C19H18N4O4S — CID 14690716

IUPACN-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(-c2nnc(NC(=S)NC(=O)COc3cccc(C)c3)o2)cc1
InChIInChI=1S/C19H18N4O4S/c1-12-4-3-5-15(10-12)26-11-16(24)20-19(28)21-18-23-22-17(27-18)13-6-8-14(25-2)9-7-13/h3-10H,11H2,1-2H3,(H2,20,21,23,24,28)
InChIKeySKPVNVHXRAQQFE-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.95
Rot. Bonds6

About N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 14690716) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID14690716
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCOc1ccc(-c2nnc(NC(=S)NC(=O)COc3cccc(C)c3)o2)cc1
InChIInChI=1S/C19H18N4O4S/c1-12-4-3-5-15(10-12)26-11-16(24)20-19(28)21-18-23-22-17(27-18)13-6-8-14(25-2)9-7-13/h3-10H,11H2,1-2H3,(H2,20,21,23,24,28)
InChIKeySKPVNVHXRAQQFE-UHFFFAOYSA-N
XLogP2.95
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1325340
N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 17359061
2-(4-methoxyphenoxy)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43972336
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846670
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 922742
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 43975792
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521216
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5118112
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 14690716) is N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide is COc1ccc(-c2nnc(NC(=S)NC(=O)COc3cccc(C)c3)o2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is SKPVNVHXRAQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-4-3-5-15(10-12)26-11-16(24)20-19(28)21-18-23-22-17(27-18)13-6-8-14(25-2)9-7-13/h3-10H,11H2,1-2H3,(H2,20,21,23,24,28).
What are the key properties of N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 398.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 14690716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).