N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C21H22N4O3S2 — CID 3759775

IUPACN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1C
InChIInChI=1S/C21H22N4O3S2/c1-14-6-4-5-7-17(14)12-28-18-9-8-16(10-19(18)27-3)11-22-24-20(26)13-29-21-25-23-15(2)30-21/h4-11H,12-13H2,1-3H3,(H,24,26)
InChIKeyBIBJVJRNIRQKIS-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.98
Rot. Bonds9

About N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3759775) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID3759775
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1C
InChIInChI=1S/C21H22N4O3S2/c1-14-6-4-5-7-17(14)12-28-18-9-8-16(10-19(18)27-3)11-22-24-20(26)13-29-21-25-23-15(2)30-21/h4-11H,12-13H2,1-3H3,(H,24,26)
InChIKeyBIBJVJRNIRQKIS-UHFFFAOYSA-N
XLogP3.98
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4606871
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6886599
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 19183031
2-(2-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19183036
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19204411
N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3786549
N-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204896
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204961
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
CID 4125669
N-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204898
2-(3-chlorophenoxy)-N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190363
2-[3-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6890465

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 3759775) is N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(C)s2)ccc1OCc1ccccc1C.
What is the InChIKey of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BIBJVJRNIRQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-14-6-4-5-7-17(14)12-28-18-9-8-16(10-19(18)27-3)11-22-24-20(26)13-29-21-25-23-15(2)30-21/h4-11H,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3759775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).