2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide

C33H43N7O3S — CID 155261339

About 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide

2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide (PubChem CID 155261339) has the molecular formula C33H43N7O3S and a molecular weight of 617.82 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide
• PubChem CID: 155261339
• Molecular Formula: C33H43N7O3S
• Molecular Weight: 617.82 g/mol
• Exact Mass: 617.31
• IUPAC Name: 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide
• SMILES: CC(C)C(=O)NC(C)c1cccc(CC(=O)NC2=CC=C(CCCCc3nnc(NC(=O)CC4C=CC=CC4C)s3)NN2)c1
• InChI: InChI=1S/C33H43N7O3S/c1-21(2)32(43)34-23(4)26-13-9-11-24(18-26)19-29(41)35-28-17-16-27(37-38-28)14-7-8-15-31-39-40-33(44-31)36-30(42)20-25-12-6-5-10-22(25)3/h5-6,9-13,16-18,21-23,25,37-38H,7-8,14-15,19-20H2,1-4H3,(H,34,43)(H,35,41)(H,36,40,42)
• InChIKey: DLWCMEFRURJCMV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 137.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.82
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide?

The IUPAC name of 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide (CID 155261339) is 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide.

What is the SMILES notation for 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide?

The canonical SMILES for 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide is CC(C)C(=O)NC(C)c1cccc(CC(=O)NC2=CC=C(CCCCc3nnc(NC(=O)CC4C=CC=CC4C)s3)NN2)c1.

What is the InChIKey of 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide?

The InChIKey is DLWCMEFRURJCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O3S/c1-21(2)32(43)34-23(4)26-13-9-11-24(18-26)19-29(41)35-28-17-16-27(37-38-28)14-7-8-15-31-39-40-33(44-31)36-30(42)20-25-12-6-5-10-22(25)3/h5-6,9-13,16-18,21-23,25,37-38H,7-8,14-15,19-20H2,1-4H3,(H,34,43)(H,35,41)(H,36,40,42).

What are the key properties of 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide?

2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide has a molecular weight of 617.82 g/mol, XLogP of 4.98, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[3-[2-[[6-[4-[5-[[2-(6-methylcyclohexa-2,4-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-3-yl]amino]-2-oxoethyl]phenyl]ethyl]propanamide is sourced from PubChem (CID 155261339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).