N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide

C50H54FN7O4S — CID 171506721

IUPACN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide
SMILESCCn1c2ccc(CNCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C50H54FN7O4S/c1-5-57-43-12-6-36(25-40(43)39-11-9-37(28-45(39)57)47-24-32(2)31-63-47)29-52-30-49(59)53-16-21-61-46-14-7-35(26-41(46)51)8-15-48-54-42-27-38(50-33(3)55-62-34(50)4)10-13-44(42)58(48)18-17-56-19-22-60-23-20-56/h6-7,9-14,24-28,31,52H,5,8,15-23,29-30H2,1-4H3,(H,53,59)
InChIKeyJLOGFNCRGZESHF-UHFFFAOYSA-N
MW868.09 g/mol
LogP9.01
Rot. Bonds17

About N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide

N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide (PubChem CID 171506721) has the molecular formula C50H54FN7O4S and a molecular weight of 868.09 g/mol. Its IUPAC name is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide
PubChem CID171506721
Molecular FormulaC50H54FN7O4S
Molecular Weight868.09 g/mol
Exact Mass867.39
IUPAC NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide
SMILESCCn1c2ccc(CNCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C50H54FN7O4S/c1-5-57-43-12-6-36(25-40(43)39-11-9-37(28-45(39)57)47-24-32(2)31-63-47)29-52-30-49(59)53-16-21-61-46-14-7-35(26-41(46)51)8-15-48-54-42-27-38(50-33(3)55-62-34(50)4)10-13-44(42)58(48)18-17-56-19-22-60-23-20-56/h6-7,9-14,24-28,31,52H,5,8,15-23,29-30H2,1-4H3,(H,53,59)
InChIKeyJLOGFNCRGZESHF-UHFFFAOYSA-N
XLogP9.01
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.09
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide?
The IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide (CID 171506721) is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide.
What is the SMILES notation for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide?
The canonical SMILES for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide is CCn1c2ccc(CNCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide?
The InChIKey is JLOGFNCRGZESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54FN7O4S/c1-5-57-43-12-6-36(25-40(43)39-11-9-37(28-45(39)57)47-24-32(2)31-63-47)29-52-30-49(59)53-16-21-61-46-14-7-35(26-41(46)51)8-15-48-54-42-27-38(50-33(3)55-62-34(50)4)10-13-44(42)58(48)18-17-56-19-22-60-23-20-56/h6-7,9-14,24-28,31,52H,5,8,15-23,29-30H2,1-4H3,(H,53,59).
What are the key properties of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide?
N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide has a molecular weight of 868.09 g/mol, XLogP of 9.01, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]acetamide is sourced from PubChem (CID 171506721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).