ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate

C51H54N8O8S2 — CID 90834956

IUPACethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate
SMILESCCOC(=O)C(Oc1ccc(CCN2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1)(c1nc2ccccc2s1)N(C)C(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C51H54N8O8S2/c1-3-64-49(61)51(48-53-41-10-4-6-13-44(41)68-48,67-40-17-15-36(16-18-40)23-29-56-27-9-28-58(33-32-56)46-43(59(62)63)12-8-26-52-46)55(2)47(60)37-24-30-57(31-25-37)34-35-65-38-19-21-39(22-20-38)66-50-54-42-11-5-7-14-45(42)69-50/h4-8,10-22,26,37H,3,9,23-25,27-35H2,1-2H3
InChIKeyAEZOQRKMUUDXKZ-UHFFFAOYSA-N
MW971.17 g/mol
LogP8.80
Rot. Bonds18

About ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate

ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate (PubChem CID 90834956) has the molecular formula C51H54N8O8S2 and a molecular weight of 971.17 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate
PubChem CID90834956
Molecular FormulaC51H54N8O8S2
Molecular Weight971.17 g/mol
Exact Mass970.35
IUPAC Nameethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate
SMILESCCOC(=O)C(Oc1ccc(CCN2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1)(c1nc2ccccc2s1)N(C)C(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C51H54N8O8S2/c1-3-64-49(61)51(48-53-41-10-4-6-13-44(41)68-48,67-40-17-15-36(16-18-40)23-29-56-27-9-28-58(33-32-56)46-43(59(62)63)12-8-26-52-46)55(2)47(60)37-24-30-57(31-25-37)34-35-65-38-19-21-39(22-20-38)66-50-54-42-11-5-7-14-45(42)69-50/h4-8,10-22,26,37H,3,9,23-25,27-35H2,1-2H3
InChIKeyAEZOQRKMUUDXKZ-UHFFFAOYSA-N
XLogP8.80
TPSA165.83 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.17
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate (CID 90834956) is ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate is CCOC(=O)C(Oc1ccc(CCN2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1)(c1nc2ccccc2s1)N(C)C(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate?
The InChIKey is AEZOQRKMUUDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N8O8S2/c1-3-64-49(61)51(48-53-41-10-4-6-13-44(41)68-48,67-40-17-15-36(16-18-40)23-29-56-27-9-28-58(33-32-56)46-43(59(62)63)12-8-26-52-46)55(2)47(60)37-24-30-57(31-25-37)34-35-65-38-19-21-39(22-20-38)66-50-54-42-11-5-7-14-45(42)69-50/h4-8,10-22,26,37H,3,9,23-25,27-35H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate?
ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate has a molecular weight of 971.17 g/mol, XLogP of 8.80, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-yl)-2-[[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidine-4-carbonyl]-methylamino]-2-[4-[2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethyl]phenoxy]acetate is sourced from PubChem (CID 90834956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).