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

C20H21N5O3S2 — CID 19204411

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nnc(N)s2)ccc1OCCc1ccccc1
InChIInChI=1S/C20H21N5O3S2/c1-27-17-11-15(7-8-16(17)28-10-9-14-5-3-2-4-6-14)12-22-23-18(26)13-29-20-25-24-19(21)30-20/h2-8,11-12H,9-10,13H2,1H3,(H2,21,24)(H,23,26)
InChIKeyXTMYOEMXIQXXKU-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.99
Rot. Bonds10

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide (PubChem CID 19204411) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
PubChem CID19204411
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CSc2nnc(N)s2)ccc1OCCc1ccccc1
InChIInChI=1S/C20H21N5O3S2/c1-27-17-11-15(7-8-16(17)28-10-9-14-5-3-2-4-6-14)12-22-23-18(26)13-29-20-25-24-19(21)30-20/h2-8,11-12H,9-10,13H2,1H3,(H2,21,24)(H,23,26)
InChIKeyXTMYOEMXIQXXKU-UHFFFAOYSA-N
XLogP2.99
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204896
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4606871
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3759775
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 135597835
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6886599
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-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 19204400
N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 19183072
2-(2,4-dimethylphenoxy)-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19190457
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 135597825
N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 19190427
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 6874166

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide (CID 19204411) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)CSc2nnc(N)s2)ccc1OCCc1ccccc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is XTMYOEMXIQXXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-27-17-11-15(7-8-16(17)28-10-9-14-5-3-2-4-6-14)12-22-23-18(26)13-29-20-25-24-19(21)30-20/h2-8,11-12H,9-10,13H2,1H3,(H2,21,24)(H,23,26).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 443.55 g/mol, XLogP of 2.99, 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)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19204411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).