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

C21H22N4O3S2 — CID 3786549

IUPACN-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NN=Cc2cccc(OCCOc3ccccc3C)c2)s1
InChIInChI=1S/C21H22N4O3S2/c1-15-6-3-4-9-19(15)28-11-10-27-18-8-5-7-17(12-18)13-22-24-20(26)14-29-21-25-23-16(2)30-21/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26)
InChIKeyZYTTYFQLBXGPQV-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.86
Rot. Bonds10

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

N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 3786549) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID3786549
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NN=Cc2cccc(OCCOc3ccccc3C)c2)s1
InChIInChI=1S/C21H22N4O3S2/c1-15-6-3-4-9-19(15)28-11-10-27-18-8-5-7-17(12-18)13-22-24-20(26)14-29-21-25-23-16(2)30-21/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26)
InChIKeyZYTTYFQLBXGPQV-UHFFFAOYSA-N
XLogP3.86
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 6890465
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 3475661
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6883669
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3759775
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-butoxyphenyl)methylideneamino]acetamide
CID 46300607
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 135933652
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6282245
N-[2-(3-methylphenoxy)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51184240
N-[(E)-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 25251005
[2-ethoxy-4-[(E)-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 25251004
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6863775
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 136726946

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 3786549) is N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NN=Cc2cccc(OCCOc3ccccc3C)c2)s1.
What is the InChIKey of N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is ZYTTYFQLBXGPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-15-6-3-4-9-19(15)28-11-10-27-18-8-5-7-17(12-18)13-22-24-20(26)14-29-21-25-23-16(2)30-21/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,26).
What are the key properties of N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3786549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).