N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide

C27H31N7O2S — CID 146202105

About N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide

N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide (PubChem CID 146202105) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide
• PubChem CID: 146202105
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide
• SMILES: N/C(=C\C=C(/N)NC(=O)Cc1ccccc1)CC1CCC(c2nnc(NC(=O)Cc3ccccn3)s2)C1
• InChI: InChI=1S/C27H31N7O2S/c28-21(11-12-23(29)31-24(35)16-18-6-2-1-3-7-18)15-19-9-10-20(14-19)26-33-34-27(37-26)32-25(36)17-22-8-4-5-13-30-22/h1-8,11-13,19-20H,9-10,14-17,28-29H2,(H,31,35)(H,32,34,36)/b21-11-,23-12+
• InChIKey: TXCHPNYPSMXICK-LRIFWWGWSA-N
• XLogP: 3.39
• TPSA: 148.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide?

The IUPAC name of N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide (CID 146202105) is N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide.

What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide?

The canonical SMILES for N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide is N/C(=C\C=C(/N)NC(=O)Cc1ccccc1)CC1CCC(c2nnc(NC(=O)Cc3ccccn3)s2)C1.

What is the InChIKey of N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide?

The InChIKey is TXCHPNYPSMXICK-LRIFWWGWSA-N. The full InChI is InChI=1S/C27H31N7O2S/c28-21(11-12-23(29)31-24(35)16-18-6-2-1-3-7-18)15-19-9-10-20(14-19)26-33-34-27(37-26)32-25(36)17-22-8-4-5-13-30-22/h1-8,11-13,19-20H,9-10,14-17,28-29H2,(H,31,35)(H,32,34,36)/b21-11-,23-12+.

What are the key properties of N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide?

N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide has a molecular weight of 517.66 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diamino-5-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]penta-1,3-dienyl]-2-phenylacetamide is sourced from PubChem (CID 146202105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).