2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide

C19H23N7OS — CID 123236604

IUPAC2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESNCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N)nn3)s2)c1
InChIInChI=1S/C19H23N7OS/c20-12-14-5-3-4-13(10-14)11-17(27)22-19-26-25-18(28-19)7-2-1-6-15-8-9-16(21)24-23-15/h3-5,8-10H,1-2,6-7,11-12,20H2,(H2,21,24)(H,22,26,27)
InChIKeyRZEPKVFRIWTPPN-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.12
Rot. Bonds9

About 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123236604) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123236604
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESNCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N)nn3)s2)c1
InChIInChI=1S/C19H23N7OS/c20-12-14-5-3-4-13(10-14)11-17(27)22-19-26-25-18(28-19)7-2-1-6-15-8-9-16(21)24-23-15/h3-5,8-10H,1-2,6-7,11-12,20H2,(H2,21,24)(H,22,26,27)
InChIKeyRZEPKVFRIWTPPN-UHFFFAOYSA-N
XLogP2.12
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylphenyl)-N-[5-[4-(6-methylpyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 134402941
2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118620687
2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 134302603
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
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
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
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-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 74982735
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
N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 74982835
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123236604) is 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide is NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(N)nn3)s2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RZEPKVFRIWTPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c20-12-14-5-3-4-13(10-14)11-17(27)22-19-26-25-18(28-19)7-2-1-6-15-8-9-16(21)24-23-15/h3-5,8-10H,1-2,6-7,11-12,20H2,(H2,21,24)(H,22,26,27).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 397.51 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123236604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).