2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide

C30H40N6O3S — CID 139499592

About 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide

2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide (PubChem CID 139499592) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide
• PubChem CID: 139499592
• Molecular Formula: C30H40N6O3S
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.29
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide
• SMILES: CC(C)(O)Cc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)CC3=CCCC=C3)s2)c1
• InChI: InChI=1S/C30H40N6O3S/c1-30(2,39)20-23-12-8-11-22(17-23)19-27(38)34-29-36-35-28(40-29)14-7-6-13-24(31)15-16-25(32)33-26(37)18-21-9-4-3-5-10-21/h4,8-12,15-17,39H,3,5-7,13-14,18-20,31-32H2,1-2H3,(H,33,37)(H,34,36,38)/b24-15-,25-16+
• InChIKey: MUHNVYZDUORKLD-QTCLYGBFSA-N
• XLogP: 4.17
• TPSA: 156.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide (CID 139499592) is 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide is CC(C)(O)Cc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)CC3=CCCC=C3)s2)c1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide?

The InChIKey is MUHNVYZDUORKLD-QTCLYGBFSA-N. The full InChI is InChI=1S/C30H40N6O3S/c1-30(2,39)20-23-12-8-11-22(17-23)19-27(38)34-29-36-35-28(40-29)14-7-6-13-24(31)15-16-25(32)33-26(37)18-21-9-4-3-5-10-21/h4,8-12,15-17,39H,3,5-7,13-14,18-20,31-32H2,1-2H3,(H,33,37)(H,34,36,38)/b24-15-,25-16+.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide?

2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide has a molecular weight of 564.76 g/mol, XLogP of 4.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide is sourced from PubChem (CID 139499592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).