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

C52H58FN7O4S — CID 171506716

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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide
SMILESCCn1c2ccc(CNCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C52H58FN7O4S/c1-5-59-45-14-8-38(28-42(45)41-13-11-39(31-47(41)59)49-27-34(2)33-65-49)32-54-18-6-7-51(61)55-19-24-63-48-16-9-37(29-43(48)53)10-17-50-56-44-30-40(52-35(3)57-64-36(52)4)12-15-46(44)60(50)21-20-58-22-25-62-26-23-58/h8-9,11-16,27-31,33,54H,5-7,10,17-26,32H2,1-4H3,(H,55,61)
InChIKeyYGKXUPNPTCXZMZ-UHFFFAOYSA-N
MW896.15 g/mol
LogP9.79
Rot. Bonds19

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

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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide (PubChem CID 171506716) has the molecular formula C52H58FN7O4S and a molecular weight of 896.15 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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide.

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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide
PubChem CID171506716
Molecular FormulaC52H58FN7O4S
Molecular Weight896.15 g/mol
Exact Mass895.43
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide
SMILESCCn1c2ccc(CNCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C52H58FN7O4S/c1-5-59-45-14-8-38(28-42(45)41-13-11-39(31-47(41)59)49-27-34(2)33-65-49)32-54-18-6-7-51(61)55-19-24-63-48-16-9-37(29-43(48)53)10-17-50-56-44-30-40(52-35(3)57-64-36(52)4)12-15-46(44)60(50)21-20-58-22-25-62-26-23-58/h8-9,11-16,27-31,33,54H,5-7,10,17-26,32H2,1-4H3,(H,55,61)
InChIKeyYGKXUPNPTCXZMZ-UHFFFAOYSA-N
XLogP9.79
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 59.79
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide?
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide (CID 171506716) 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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide.
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide?
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide is CCn1c2ccc(CNCCCC(=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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide?
The InChIKey is YGKXUPNPTCXZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58FN7O4S/c1-5-59-45-14-8-38(28-42(45)41-13-11-39(31-47(41)59)49-27-34(2)33-65-49)32-54-18-6-7-51(61)55-19-24-63-48-16-9-37(29-43(48)53)10-17-50-56-44-30-40(52-35(3)57-64-36(52)4)12-15-46(44)60(50)21-20-58-22-25-62-26-23-58/h8-9,11-16,27-31,33,54H,5-7,10,17-26,32H2,1-4H3,(H,55,61).
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide?
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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide has a molecular weight of 896.15 g/mol, XLogP of 9.79, 19 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]-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]butanamide is sourced from PubChem (CID 171506716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).