N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide

C32H42N7O3S+ — CID 144641188

About N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide

N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide (PubChem CID 144641188) has the molecular formula C32H42N7O3S+ and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide
• PubChem CID: 144641188
• Molecular Formula: C32H42N7O3S+
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.31
• IUPAC Name: N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NC(C)c1cccc(CC(=O)NC2=CC=C(CCCCc3nnc(NC(=O)CC4C=CC=CC4)s3)N[NH2+]2)c1
• InChI: InChI=1S/C32H41N7O3S/c1-21(2)31(42)33-22(3)25-13-9-12-24(18-25)20-28(40)34-27-17-16-26(36-37-27)14-7-8-15-30-38-39-32(43-30)35-29(41)19-23-10-5-4-6-11-23/h4-6,9-10,12-13,16-18,21-23,36-37H,7-8,11,14-15,19-20H2,1-3H3,(H,33,42)(H,34,40)(H,35,39,41)/p+1
• InChIKey: SXYLLMHLGATQTF-UHFFFAOYSA-O
• XLogP: 3.71
• TPSA: 141.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide?

The IUPAC name of N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide (CID 144641188) is N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide?

The canonical SMILES for N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide is CC(C)C(=O)NC(C)c1cccc(CC(=O)NC2=CC=C(CCCCc3nnc(NC(=O)CC4C=CC=CC4)s3)N[NH2+]2)c1.

What is the InChIKey of N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide?

The InChIKey is SXYLLMHLGATQTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H41N7O3S/c1-21(2)31(42)33-22(3)25-13-9-12-24(18-25)20-28(40)34-27-17-16-26(36-37-27)14-7-8-15-30-38-39-32(43-30)35-29(41)19-23-10-5-4-6-11-23/h4-6,9-10,12-13,16-18,21-23,36-37H,7-8,11,14-15,19-20H2,1-3H3,(H,33,42)(H,34,40)(H,35,39,41)/p+1.

What are the key properties of N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide?

N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide has a molecular weight of 604.80 g/mol, XLogP of 3.71, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-[[6-[4-[5-[(2-cyclohexa-2,4-dien-1-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,2-dihydropyridazin-2-ium-3-yl]amino]-2-oxoethyl]phenyl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 144641188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).