cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine

C49H73CsN8O5S2 — CID 166144878

About cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine

cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine (PubChem CID 166144878) has the molecular formula C49H73CsN8O5S2 and a molecular weight of 1051.21 g/mol. Its IUPAC name is cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine.

Molecular Properties

• Compound Name: cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine
• PubChem CID: 166144878
• Molecular Formula: C49H73CsN8O5S2
• Molecular Weight: 1051.21 g/mol
• Exact Mass: 1050.42
• IUPAC Name: cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine
• SMILES: C=C(CCc1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cc(N4CCN(C)CC4)cnc2C(C)OC)n3CC)cs1)N1CCCCC(SC)N1.C=C(N)C1(OC)COC1.[CH3-].[Cs+]
• InChI: InChI=1S/C42H59N7O3S2.C6H11NO2.CH3.Cs/c1-9-48-37-15-14-31(36-26-54-38(44-36)16-13-29(2)49-17-11-10-12-39(45-49)53-8)22-33(37)35(24-42(4,5)27-52-28-50)41(48)34-23-32(25-43-40(34)30(3)51-7)47-20-18-46(6)19-21-47;1-5(7)6(8-2)3-9-4-6;;/h14-15,22-23,25-26,28,30,39,45H,2,9-13,16-21,24,27H2,1,3-8H3;1,3-4,7H2,2H3;1H3;/q;;-1;+1
• InChIKey: HBXQMIOTSNHXNI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.21
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine?

The IUPAC name of cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine (CID 166144878) is cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine.

What is the SMILES notation for cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine?

The canonical SMILES for cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine is C=C(CCc1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cc(N4CCN(C)CC4)cnc2C(C)OC)n3CC)cs1)N1CCCCC(SC)N1.C=C(N)C1(OC)COC1.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine?

The InChIKey is HBXQMIOTSNHXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N7O3S2.C6H11NO2.CH3.Cs/c1-9-48-37-15-14-31(36-26-54-38(44-36)16-13-29(2)49-17-11-10-12-39(45-49)53-8)22-33(37)35(24-42(4,5)27-52-28-50)41(48)34-23-32(25-43-40(34)30(3)51-7)47-20-18-46(6)19-21-47;1-5(7)6(8-2)3-9-4-6;;/h14-15,22-23,25-26,28,30,39,45H,2,9-13,16-21,24,27H2,1,3-8H3;1,3-4,7H2,2H3;1H3;/q;;-1;+1.

What are the key properties of cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine?

cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine has a molecular weight of 1051.21 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[2-[3-(3-methylsulfanyldiazepan-1-yl)but-3-enyl]-1,3-thiazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(3-methoxyoxetan-3-yl)ethenamine is sourced from PubChem (CID 166144878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).