2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

C28H35N5O3S — CID 166473662

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 166473662) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
• PubChem CID: 166473662
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
• SMILES: C=C/C=C(\C=C/C)OCC(=O)N1CCN(C(=O)C2CCNCC2)CCC1c1nc(-c2ccncc2)cs1
• InChI: InChI=1S/C28H35N5O3S/c1-3-5-23(6-4-2)36-19-26(34)33-18-17-32(28(35)22-9-14-30-15-10-22)16-11-25(33)27-31-24(20-37-27)21-7-12-29-13-8-21/h3-8,12-13,20,22,25,30H,1,9-11,14-19H2,2H3/b6-4-,23-5+
• InChIKey: GVANCVFVVGOLSV-KGCXKVPJSA-N
• XLogP: 3.97
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (CID 166473662) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is C=C/C=C(\C=C/C)OCC(=O)N1CCN(C(=O)C2CCNCC2)CCC1c1nc(-c2ccncc2)cs1.

What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?

The InChIKey is GVANCVFVVGOLSV-KGCXKVPJSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-3-5-23(6-4-2)36-19-26(34)33-18-17-32(28(35)22-9-14-30-15-10-22)16-11-25(33)27-31-24(20-37-27)21-7-12-29-13-8-21/h3-8,12-13,20,22,25,30H,1,9-11,14-19H2,2H3/b6-4-,23-5+.

What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 521.69 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 166473662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).