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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide

C54H62FN7O4S — CID 171506644

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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide
SMILESCCn1c2ccc(CNCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C54H62FN7O4S/c1-5-61-47-16-10-40(30-44(47)43-15-13-41(33-49(43)61)51-29-36(2)35-67-51)34-56-20-8-6-7-9-53(63)57-21-26-65-50-18-11-39(31-45(50)55)12-19-52-58-46-32-42(54-37(3)59-66-38(54)4)14-17-48(46)62(52)23-22-60-24-27-64-28-25-60/h10-11,13-18,29-33,35,56H,5-9,12,19-28,34H2,1-4H3,(H,57,63)
InChIKeyKNUNNCGYRZOZLX-UHFFFAOYSA-N
MW924.20 g/mol
LogP10.57
Rot. Bonds21

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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide

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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide (PubChem CID 171506644) has the molecular formula C54H62FN7O4S and a molecular weight of 924.20 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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide.

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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide
PubChem CID171506644
Molecular FormulaC54H62FN7O4S
Molecular Weight924.20 g/mol
Exact Mass923.46
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide
SMILESCCn1c2ccc(CNCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C54H62FN7O4S/c1-5-61-47-16-10-40(30-44(47)43-15-13-41(33-49(43)61)51-29-36(2)35-67-51)34-56-20-8-6-7-9-53(63)57-21-26-65-50-18-11-39(31-45(50)55)12-19-52-58-46-32-42(54-37(3)59-66-38(54)4)14-17-48(46)62(52)23-22-60-24-27-64-28-25-60/h10-11,13-18,29-33,35,56H,5-9,12,19-28,34H2,1-4H3,(H,57,63)
InChIKeyKNUNNCGYRZOZLX-UHFFFAOYSA-N
XLogP10.57
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.20
LogP ≤ 510.57
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide 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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide?
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide (CID 171506644) 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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide.
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide?
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide is CCn1c2ccc(CNCCCCCC(=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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide?
The InChIKey is KNUNNCGYRZOZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62FN7O4S/c1-5-61-47-16-10-40(30-44(47)43-15-13-41(33-49(43)61)51-29-36(2)35-67-51)34-56-20-8-6-7-9-53(63)57-21-26-65-50-18-11-39(31-45(50)55)12-19-52-58-46-32-42(54-37(3)59-66-38(54)4)14-17-48(46)62(52)23-22-60-24-27-64-28-25-60/h10-11,13-18,29-33,35,56H,5-9,12,19-28,34H2,1-4H3,(H,57,63).
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide?
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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide has a molecular weight of 924.20 g/mol, XLogP of 10.57, 21 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]-6-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]hexanamide is sourced from PubChem (CID 171506644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).