2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

C34H38N6O4S — CID 164623676

IUPAC2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
SMILESC=CCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4cccc(OCCC=C)c4)s3)nn2)c1
InChIInChI=1S/C34H38N6O4S/c1-3-5-19-43-28-14-9-11-25(21-28)23-31(41)35-30-18-17-27(37-38-30)13-7-8-16-33-39-40-34(45-33)36-32(42)24-26-12-10-15-29(22-26)44-20-6-4-2/h3-4,9-12,14-15,17-18,21-22H,1-2,5-8,13,16,19-20,23-24H2,(H,35,38,41)(H,36,40,42)
InChIKeyLJQOONWXJHQEJQ-UHFFFAOYSA-N
MW626.78 g/mol
LogP6.17
Rot. Bonds19

About 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 164623676) has the molecular formula C34H38N6O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
PubChem CID164623676
Molecular FormulaC34H38N6O4S
Molecular Weight626.78 g/mol
Exact Mass626.27
IUPAC Name2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
SMILESC=CCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4cccc(OCCC=C)c4)s3)nn2)c1
InChIInChI=1S/C34H38N6O4S/c1-3-5-19-43-28-14-9-11-25(21-28)23-31(41)35-30-18-17-27(37-38-30)13-7-8-16-33-39-40-34(45-33)36-32(42)24-26-12-10-15-29(22-26)44-20-6-4-2/h3-4,9-12,14-15,17-18,21-22H,1-2,5-8,13,16,19-20,23-24H2,(H,35,38,41)(H,36,40,42)
InChIKeyLJQOONWXJHQEJQ-UHFFFAOYSA-N
XLogP6.17
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The IUPAC name of 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (CID 164623676) is 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.
What is the SMILES notation for 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The canonical SMILES for 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is C=CCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4cccc(OCCC=C)c4)s3)nn2)c1.
What is the InChIKey of 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The InChIKey is LJQOONWXJHQEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4S/c1-3-5-19-43-28-14-9-11-25(21-28)23-31(41)35-30-18-17-27(37-38-30)13-7-8-16-33-39-40-34(45-33)36-32(42)24-26-12-10-15-29(22-26)44-20-6-4-2/h3-4,9-12,14-15,17-18,21-22H,1-2,5-8,13,16,19-20,23-24H2,(H,35,38,41)(H,36,40,42).
What are the key properties of 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 626.78 g/mol, XLogP of 6.17, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 164623676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).