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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide

C56H66FN7O4S — CID 171506653

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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide
SMILESCCn1c2ccc(CNCCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C56H66FN7O4S/c1-5-63-49-18-12-42(32-46(49)45-17-15-43(35-51(45)63)53-31-38(2)37-69-53)36-58-22-10-8-6-7-9-11-55(65)59-23-28-67-52-20-13-41(33-47(52)57)14-21-54-60-48-34-44(56-39(3)61-68-40(56)4)16-19-50(48)64(54)25-24-62-26-29-66-30-27-62/h12-13,15-20,31-35,37,58H,5-11,14,21-30,36H2,1-4H3,(H,59,65)
InChIKeyJGRBSYBMMPGHDU-UHFFFAOYSA-N
MW952.25 g/mol
LogP11.35
Rot. Bonds23

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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide

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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide (PubChem CID 171506653) has the molecular formula C56H66FN7O4S and a molecular weight of 952.25 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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide.

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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide
PubChem CID171506653
Molecular FormulaC56H66FN7O4S
Molecular Weight952.25 g/mol
Exact Mass951.49
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide
SMILESCCn1c2ccc(CNCCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C56H66FN7O4S/c1-5-63-49-18-12-42(32-46(49)45-17-15-43(35-51(45)63)53-31-38(2)37-69-53)36-58-22-10-8-6-7-9-11-55(65)59-23-28-67-52-20-13-41(33-47(52)57)14-21-54-60-48-34-44(56-39(3)61-68-40(56)4)16-19-50(48)64(54)25-24-62-26-29-66-30-27-62/h12-13,15-20,31-35,37,58H,5-11,14,21-30,36H2,1-4H3,(H,59,65)
InChIKeyJGRBSYBMMPGHDU-UHFFFAOYSA-N
XLogP11.35
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.25
LogP ≤ 511.35
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide 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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide?
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide (CID 171506653) 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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide.
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide?
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide is CCn1c2ccc(CNCCCCCCCC(=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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide?
The InChIKey is JGRBSYBMMPGHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66FN7O4S/c1-5-63-49-18-12-42(32-46(49)45-17-15-43(35-51(45)63)53-31-38(2)37-69-53)36-58-22-10-8-6-7-9-11-55(65)59-23-28-67-52-20-13-41(33-47(52)57)14-21-54-60-48-34-44(56-39(3)61-68-40(56)4)16-19-50(48)64(54)25-24-62-26-29-66-30-27-62/h12-13,15-20,31-35,37,58H,5-11,14,21-30,36H2,1-4H3,(H,59,65).
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide?
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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide has a molecular weight of 952.25 g/mol, XLogP of 11.35, 23 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]-8-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]octanamide is sourced from PubChem (CID 171506653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).