1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide

C22H26FN5O4S — CID 87800724

IUPAC1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NC(C)c3cccs3)nn2)c(OCCOCCF)c1
InChIInChI=1S/C22H26FN5O4S/c1-3-24-21(29)16-6-7-18(19(13-16)32-11-10-31-9-8-23)28-14-17(26-27-28)22(30)25-15(2)20-5-4-12-33-20/h4-7,12-15H,3,8-11H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOLUSVMUQEBGHMX-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.93
Rot. Bonds12

About 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide (PubChem CID 87800724) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
PubChem CID87800724
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NC(C)c3cccs3)nn2)c(OCCOCCF)c1
InChIInChI=1S/C22H26FN5O4S/c1-3-24-21(29)16-6-7-18(19(13-16)32-11-10-31-9-8-23)28-14-17(26-27-28)22(30)25-15(2)20-5-4-12-33-20/h4-7,12-15H,3,8-11H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOLUSVMUQEBGHMX-UHFFFAOYSA-N
XLogP2.93
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide (CID 87800724) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NC(C)c3cccs3)nn2)c(OCCOCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide?
The InChIKey is OLUSVMUQEBGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-3-24-21(29)16-6-7-18(19(13-16)32-11-10-31-9-8-23)28-14-17(26-27-28)22(30)25-15(2)20-5-4-12-33-20/h4-7,12-15H,3,8-11H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 87800724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).