2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H25N5OS — CID 134402941

IUPAC2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(C)nn3)s2)c1
InChIInChI=1S/C21H25N5OS/c1-3-16-7-6-8-17(13-16)14-19(27)22-21-26-25-20(28-21)10-5-4-9-18-12-11-15(2)23-24-18/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,22,26,27)
InChIKeyPYYNMQFXQPDOCJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.95
Rot. Bonds9

About 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 134402941) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID134402941
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(C)nn3)s2)c1
InChIInChI=1S/C21H25N5OS/c1-3-16-7-6-8-17(13-16)14-19(27)22-21-26-25-20(28-21)10-5-4-9-18-12-11-15(2)23-24-18/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,22,26,27)
InChIKeyPYYNMQFXQPDOCJ-UHFFFAOYSA-N
XLogP3.95
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123236604
N-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982714
N-[6-[4-[5-[[2-[3-(2-methylsulfonylethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 147577272
2-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982757
N-[6-[4-[5-[[2-[3-(1-hydroxyethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982793
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 145168258
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 123226704
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-[5-[4-[5-[acetyl(methyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-[3-(methylaminomethyl)phenyl]acetamide
CID 134302502
tert-butyl 3-methyl-3-[3-[2-oxo-2-[[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]ethyl]phenyl]butanoate
CID 149198860
tert-butyl N-[3-[2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]phenyl]carbamate
CID 74982636

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 134402941) is 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide is CCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(C)nn3)s2)c1.
What is the InChIKey of 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PYYNMQFXQPDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-16-7-6-8-17(13-16)14-19(27)22-21-26-25-20(28-21)10-5-4-9-18-12-11-15(2)23-24-18/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,22,26,27).
What are the key properties of 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 134402941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).