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

C51H54FN7O4S — CID 171506645

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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide
SMILESCCn1c2ccc(CNC=CC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C51H54FN7O4S/c1-5-58-44-12-6-37(27-41(44)40-11-9-38(30-46(40)58)48-26-33(2)32-64-48)31-53-17-16-50(60)54-18-23-62-47-14-7-36(28-42(47)52)8-15-49-55-43-29-39(51-34(3)56-63-35(51)4)10-13-45(43)59(49)20-19-57-21-24-61-25-22-57/h6-7,9-14,16-17,26-30,32,53H,5,8,15,18-25,31H2,1-4H3,(H,54,60)
InChIKeyMKJQUPNBCLVPKW-UHFFFAOYSA-N
MW880.10 g/mol
LogP9.53
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide

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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide (PubChem CID 171506645) has the molecular formula C51H54FN7O4S and a molecular weight of 880.10 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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide.

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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide
PubChem CID171506645
Molecular FormulaC51H54FN7O4S
Molecular Weight880.10 g/mol
Exact Mass879.39
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide
SMILESCCn1c2ccc(CNC=CC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C51H54FN7O4S/c1-5-58-44-12-6-37(27-41(44)40-11-9-38(30-46(40)58)48-26-33(2)32-64-48)31-53-17-16-50(60)54-18-23-62-47-14-7-36(28-42(47)52)8-15-49-55-43-29-39(51-34(3)56-63-35(51)4)10-13-45(43)59(49)20-19-57-21-24-61-25-22-57/h6-7,9-14,16-17,26-30,32,53H,5,8,15,18-25,31H2,1-4H3,(H,54,60)
InChIKeyMKJQUPNBCLVPKW-UHFFFAOYSA-N
XLogP9.53
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.10
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide 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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide?
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide (CID 171506645) 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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide.
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide?
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide is CCn1c2ccc(CNC=CC(=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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide?
The InChIKey is MKJQUPNBCLVPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54FN7O4S/c1-5-58-44-12-6-37(27-41(44)40-11-9-38(30-46(40)58)48-26-33(2)32-64-48)31-53-17-16-50(60)54-18-23-62-47-14-7-36(28-42(47)52)8-15-49-55-43-29-39(51-34(3)56-63-35(51)4)10-13-45(43)59(49)20-19-57-21-24-61-25-22-57/h6-7,9-14,16-17,26-30,32,53H,5,8,15,18-25,31H2,1-4H3,(H,54,60).
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide?
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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide has a molecular weight of 880.10 g/mol, XLogP of 9.53, 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]-3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]prop-2-enamide is sourced from PubChem (CID 171506645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).