2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide

C21H22BrN5O4S — CID 6883762

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(Br)c1OCCOc1ccccc1C
InChIInChI=1S/C21H22BrN5O4S/c1-13-5-3-4-6-16(13)30-7-8-31-20-15(22)9-14(10-17(20)29-2)12-24-25-18(28)11-19-26-27-21(23)32-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,23,27)(H,25,28)/b24-12+
InChIKeyYGIYCGMLNOBUPH-WYMPLXKRSA-N
MW520.41 g/mol
LogP3.35
Rot. Bonds10

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 6883762) has the molecular formula C21H22BrN5O4S and a molecular weight of 520.41 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
PubChem CID6883762
Molecular FormulaC21H22BrN5O4S
Molecular Weight520.41 g/mol
Exact Mass519.06
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(Br)c1OCCOc1ccccc1C
InChIInChI=1S/C21H22BrN5O4S/c1-13-5-3-4-6-16(13)30-7-8-31-20-15(22)9-14(10-17(20)29-2)12-24-25-18(28)11-19-26-27-21(23)32-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,23,27)(H,25,28)/b24-12+
InChIKeyYGIYCGMLNOBUPH-WYMPLXKRSA-N
XLogP3.35
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6881380
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6883669
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6865649
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 44537677
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 5414413
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 6862608
N-[(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144017
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]acetamide
CID 6881785
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3742199
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide (CID 6883762) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cc2nnc(N)s2)cc(Br)c1OCCOc1ccccc1C.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is YGIYCGMLNOBUPH-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22BrN5O4S/c1-13-5-3-4-6-16(13)30-7-8-31-20-15(22)9-14(10-17(20)29-2)12-24-25-18(28)11-19-26-27-21(23)32-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,23,27)(H,25,28)/b24-12+.
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide?
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 520.41 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-bromo-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6883762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).