N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide

C22H25N3O3S2 — CID 86876918

IUPACN'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide
SMILESCCC(CC)C(NC(=O)C(=O)Nc1ccccc1OCc1cscn1)c1cccs1
InChIInChI=1S/C22H25N3O3S2/c1-3-15(4-2)20(19-10-7-11-30-19)25-22(27)21(26)24-17-8-5-6-9-18(17)28-12-16-13-29-14-23-16/h5-11,13-15,20H,3-4,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVGUYXKSTEVXVOD-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.02
Rot. Bonds9

About N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide

N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide (PubChem CID 86876918) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide
PubChem CID86876918
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide
SMILESCCC(CC)C(NC(=O)C(=O)Nc1ccccc1OCc1cscn1)c1cccs1
InChIInChI=1S/C22H25N3O3S2/c1-3-15(4-2)20(19-10-7-11-30-19)25-22(27)21(26)24-17-8-5-6-9-18(17)28-12-16-13-29-14-23-16/h5-11,13-15,20H,3-4,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVGUYXKSTEVXVOD-UHFFFAOYSA-N
XLogP5.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide?
The IUPAC name of N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide (CID 86876918) is N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide.
What is the SMILES notation for N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide?
The canonical SMILES for N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide is CCC(CC)C(NC(=O)C(=O)Nc1ccccc1OCc1cscn1)c1cccs1.
What is the InChIKey of N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide?
The InChIKey is VGUYXKSTEVXVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-15(4-2)20(19-10-7-11-30-19)25-22(27)21(26)24-17-8-5-6-9-18(17)28-12-16-13-29-14-23-16/h5-11,13-15,20H,3-4,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide?
N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide has a molecular weight of 443.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-1-thiophen-2-ylbutyl)-N-[2-(1,3-thiazol-4-ylmethoxy)phenyl]oxamide is sourced from PubChem (CID 86876918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).