(3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

C25H29N7O2S2 — CID 135188595

About (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

(3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (PubChem CID 135188595) has the molecular formula C25H29N7O2S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

Molecular Properties

• Compound Name: (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• PubChem CID: 135188595
• Molecular Formula: C25H29N7O2S2
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.18
• IUPAC Name: (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• SMILES: C=C/C(=C\C=C/C)CC(=O)Nc1nnc(CCCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
• InChI: InChI=1S/C25H29N7O2S2/c1-3-5-10-18(4-2)15-20(33)27-24-31-29-22(35-24)12-7-6-8-13-23-30-32-25(36-23)28-21(34)16-19-11-9-14-26-17-19/h3-5,9-11,14,17H,2,6-8,12-13,15-16H2,1H3,(H,27,31,33)(H,28,32,34)/b5-3-,18-10+
• InChIKey: ZVPBZUKOOWGYSM-JBWNDIFDSA-N
• XLogP: 4.94
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The IUPAC name of (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (CID 135188595) is (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

What is the SMILES notation for (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The canonical SMILES for (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is C=C/C(=C\C=C/C)CC(=O)Nc1nnc(CCCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1.

What is the InChIKey of (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The InChIKey is ZVPBZUKOOWGYSM-JBWNDIFDSA-N. The full InChI is InChI=1S/C25H29N7O2S2/c1-3-5-10-18(4-2)15-20(33)27-24-31-29-22(35-24)12-7-6-8-13-23-30-32-25(36-23)28-21(34)16-19-11-9-14-26-17-19/h3-5,9-11,14,17H,2,6-8,12-13,15-16H2,1H3,(H,27,31,33)(H,28,32,34)/b5-3-,18-10+.

What are the key properties of (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

(3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide has a molecular weight of 523.69 g/mol, XLogP of 4.94, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-3-ethenyl-N-[5-[5-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is sourced from PubChem (CID 135188595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).