5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide

C53H57FN10O4S — CID 171506683

IUPAC5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide
SMILESCCn1c2ccc(CN(C)C(=O)CCCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C53H57FN10O4S/c1-5-63-47-15-9-38(26-43(47)42-14-12-39(29-49(42)63)46-33-69-34-55-46)30-60(4)52(65)8-6-7-19-62-31-41(57-59-62)32-67-50-17-10-37(27-44(50)54)11-18-51-56-45-28-40(53-35(2)58-68-36(53)3)13-16-48(45)64(51)21-20-61-22-24-66-25-23-61/h9-10,12-17,26-29,31,33-34H,5-8,11,18-25,30,32H2,1-4H3
InChIKeyOQYKYKPULAORJG-UHFFFAOYSA-N
MW949.17 g/mol
LogP9.82
Rot. Bonds19

About 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide

5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide (PubChem CID 171506683) has the molecular formula C53H57FN10O4S and a molecular weight of 949.17 g/mol. Its IUPAC name is 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide.

Molecular Properties

Compound Name5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide
PubChem CID171506683
Molecular FormulaC53H57FN10O4S
Molecular Weight949.17 g/mol
Exact Mass948.43
IUPAC Name5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide
SMILESCCn1c2ccc(CN(C)C(=O)CCCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21
InChIInChI=1S/C53H57FN10O4S/c1-5-63-47-15-9-38(26-43(47)42-14-12-39(29-49(42)63)46-33-69-34-55-46)30-60(4)52(65)8-6-7-19-62-31-41(57-59-62)32-67-50-17-10-37(27-44(50)54)11-18-51-56-45-28-40(53-35(2)58-68-36(53)3)13-16-48(45)64(51)21-20-61-22-24-66-25-23-61/h9-10,12-17,26-29,31,33-34H,5-8,11,18-25,30,32H2,1-4H3
InChIKeyOQYKYKPULAORJG-UHFFFAOYSA-N
XLogP9.82
TPSA134.39 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.17
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide?
The IUPAC name of 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide (CID 171506683) is 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide.
What is the SMILES notation for 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide?
The canonical SMILES for 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide is CCn1c2ccc(CN(C)C(=O)CCCCn3cc(COc4ccc(CCc5nc6cc(-c7c(C)noc7C)ccc6n5CCN5CCOCC5)cc4F)nn3)cc2c2ccc(-c3cscn3)cc21.
What is the InChIKey of 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide?
The InChIKey is OQYKYKPULAORJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57FN10O4S/c1-5-63-47-15-9-38(26-43(47)42-14-12-39(29-49(42)63)46-33-69-34-55-46)30-60(4)52(65)8-6-7-19-62-31-41(57-59-62)32-67-50-17-10-37(27-44(50)54)11-18-51-56-45-28-40(53-35(2)58-68-36(53)3)13-16-48(45)64(51)21-20-61-22-24-66-25-23-61/h9-10,12-17,26-29,31,33-34H,5-8,11,18-25,30,32H2,1-4H3.
What are the key properties of 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide?
5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide has a molecular weight of 949.17 g/mol, XLogP of 9.82, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]methyl]triazol-1-yl]-N-[[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]methyl]-N-methylpentanamide is sourced from PubChem (CID 171506683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).