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

C55H64FN7O4S — CID 171506663

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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide
SMILESCCn1c2ccc(CNCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C55H64FN7O4S/c1-5-62-48-17-11-41(31-45(48)44-16-14-42(34-50(44)62)52-30-37(2)36-68-52)35-57-21-9-7-6-8-10-54(64)58-22-27-66-51-19-12-40(32-46(51)56)13-20-53-59-47-33-43(55-38(3)60-67-39(55)4)15-18-49(47)63(53)24-23-61-25-28-65-29-26-61/h11-12,14-19,30-34,36,57H,5-10,13,20-29,35H2,1-4H3,(H,58,64)
InChIKeySYGMQTIFLAAYCF-UHFFFAOYSA-N
MW938.23 g/mol
LogP10.96
Rot. Bonds22

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

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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide (PubChem CID 171506663) has the molecular formula C55H64FN7O4S and a molecular weight of 938.23 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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide.

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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide
PubChem CID171506663
Molecular FormulaC55H64FN7O4S
Molecular Weight938.23 g/mol
Exact Mass937.47
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide
SMILESCCn1c2ccc(CNCCCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C55H64FN7O4S/c1-5-62-48-17-11-41(31-45(48)44-16-14-42(34-50(44)62)52-30-37(2)36-68-52)35-57-21-9-7-6-8-10-54(64)58-22-27-66-51-19-12-40(32-46(51)56)13-20-53-59-47-33-43(55-38(3)60-67-39(55)4)15-18-49(47)63(53)24-23-61-25-28-65-29-26-61/h11-12,14-19,30-34,36,57H,5-10,13,20-29,35H2,1-4H3,(H,58,64)
InChIKeySYGMQTIFLAAYCF-UHFFFAOYSA-N
XLogP10.96
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.23
LogP ≤ 510.96
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide 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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide?
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide (CID 171506663) 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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide.
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide?
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide is CCn1c2ccc(CNCCCCCCC(=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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide?
The InChIKey is SYGMQTIFLAAYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64FN7O4S/c1-5-62-48-17-11-41(31-45(48)44-16-14-42(34-50(44)62)52-30-37(2)36-68-52)35-57-21-9-7-6-8-10-54(64)58-22-27-66-51-19-12-40(32-46(51)56)13-20-53-59-47-33-43(55-38(3)60-67-39(55)4)15-18-49(47)63(53)24-23-61-25-28-65-29-26-61/h11-12,14-19,30-34,36,57H,5-10,13,20-29,35H2,1-4H3,(H,58,64).
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide?
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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide has a molecular weight of 938.23 g/mol, XLogP of 10.96, 22 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]-7-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]heptanamide is sourced from PubChem (CID 171506663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).