ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

C28H33N7O2S2 — CID 144630942

About ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide

ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (PubChem CID 144630942) has the molecular formula C28H33N7O2S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

Molecular Properties

• Compound Name: ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• PubChem CID: 144630942
• Molecular Formula: C28H33N7O2S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.21
• IUPAC Name: ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide
• SMILES: CC.CC#C/C(=C\C=C/C)CC(=O)Nc1nnc(C2CCC(c3nnc(NC(=O)Cc4cccnc4)s3)C2)s1
• InChI: InChI=1S/C26H27N7O2S2.C2H6/c1-3-5-8-17(7-4-2)13-21(34)28-25-32-30-23(36-25)19-10-11-20(15-19)24-31-33-26(37-24)29-22(35)14-18-9-6-12-27-16-18;1-2/h3,5-6,8-9,12,16,19-20H,10-11,13-15H2,1-2H3,(H,28,32,34)(H,29,33,35);1-2H3/b5-3-,17-8+
• InChIKey: BDQKTQWMXJGOJJ-PPNHKVMOSA-N
• XLogP: 5.90
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The IUPAC name of ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide (CID 144630942) is ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide.

What is the SMILES notation for ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The canonical SMILES for ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is CC.CC#C/C(=C\C=C/C)CC(=O)Nc1nnc(C2CCC(c3nnc(NC(=O)Cc4cccnc4)s3)C2)s1.

What is the InChIKey of ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

The InChIKey is BDQKTQWMXJGOJJ-PPNHKVMOSA-N. The full InChI is InChI=1S/C26H27N7O2S2.C2H6/c1-3-5-8-17(7-4-2)13-21(34)28-25-32-30-23(36-25)19-10-11-20(15-19)24-31-33-26(37-24)29-22(35)14-18-9-6-12-27-16-18;1-2/h3,5-6,8-9,12,16,19-20H,10-11,13-15H2,1-2H3,(H,28,32,34)(H,29,33,35);1-2H3/b5-3-,17-8+;.

What are the key properties of ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide?

ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide has a molecular weight of 563.75 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3Z,5Z)-3-prop-1-ynyl-N-[5-[3-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]hepta-3,5-dienamide is sourced from PubChem (CID 144630942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).