N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C27H31N7O2S — CID 123953503

About N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 123953503) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 123953503
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: CC1C=CC(CNC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)=CC1
• InChI: InChI=1S/C27H31N7O2S/c1-19-11-13-21(14-12-19)18-28-26(36)30-27-34-33-25(37-27)10-6-5-9-22-15-16-23(32-31-22)29-24(35)17-20-7-3-2-4-8-20/h2-4,7-8,11,13-16,19H,5-6,9-10,12,17-18H2,1H3,(H,29,32,35)(H2,28,30,34,36)
• InChIKey: JYSOKTPNHUTAKH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 121.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 123953503) is N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is CC1C=CC(CNC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)=CC1.

What is the InChIKey of N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The InChIKey is JYSOKTPNHUTAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-19-11-13-21(14-12-19)18-28-26(36)30-27-34-33-25(37-27)10-6-5-9-22-15-16-23(32-31-22)29-24(35)17-20-7-3-2-4-8-20/h2-4,7-8,11,13-16,19H,5-6,9-10,12,17-18H2,1H3,(H,29,32,35)(H2,28,30,34,36).

What are the key properties of N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 517.66 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[(4-methylcyclohexa-1,5-dien-1-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 123953503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).