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

C57H68FN7O4S — CID 171506657

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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide
SMILESCCn1c2ccc(CNCCCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C57H68FN7O4S/c1-5-64-50-19-13-43(33-47(50)46-18-16-44(36-52(46)64)54-32-39(2)38-70-54)37-59-23-11-9-7-6-8-10-12-56(66)60-24-29-68-53-21-14-42(34-48(53)58)15-22-55-61-49-35-45(57-40(3)62-69-41(57)4)17-20-51(49)65(55)26-25-63-27-30-67-31-28-63/h13-14,16-21,32-36,38,59H,5-12,15,22-31,37H2,1-4H3,(H,60,66)
InChIKeyRXXXKNXNXKECCF-UHFFFAOYSA-N
MW966.28 g/mol
LogP11.74
Rot. Bonds24

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

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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide (PubChem CID 171506657) has the molecular formula C57H68FN7O4S and a molecular weight of 966.28 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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide.

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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide
PubChem CID171506657
Molecular FormulaC57H68FN7O4S
Molecular Weight966.28 g/mol
Exact Mass965.50
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide
SMILESCCn1c2ccc(CNCCCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C57H68FN7O4S/c1-5-64-50-19-13-43(33-47(50)46-18-16-44(36-52(46)64)54-32-39(2)38-70-54)37-59-23-11-9-7-6-8-10-12-56(66)60-24-29-68-53-21-14-42(34-48(53)58)15-22-55-61-49-35-45(57-40(3)62-69-41(57)4)17-20-51(49)65(55)26-25-63-27-30-67-31-28-63/h13-14,16-21,32-36,38,59H,5-12,15,22-31,37H2,1-4H3,(H,60,66)
InChIKeyRXXXKNXNXKECCF-UHFFFAOYSA-N
XLogP11.74
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.28
LogP ≤ 511.74
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide 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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide?
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide (CID 171506657) 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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide.
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide?
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide is CCn1c2ccc(CNCCCCCCCCC(=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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide?
The InChIKey is RXXXKNXNXKECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68FN7O4S/c1-5-64-50-19-13-43(33-47(50)46-18-16-44(36-52(46)64)54-32-39(2)38-70-54)37-59-23-11-9-7-6-8-10-12-56(66)60-24-29-68-53-21-14-42(34-48(53)58)15-22-55-61-49-35-45(57-40(3)62-69-41(57)4)17-20-51(49)65(55)26-25-63-27-30-67-31-28-63/h13-14,16-21,32-36,38,59H,5-12,15,22-31,37H2,1-4H3,(H,60,66).
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide?
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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide has a molecular weight of 966.28 g/mol, XLogP of 11.74, 24 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]-9-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]nonanamide is sourced from PubChem (CID 171506657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).