N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide

C17H17ClN4O2S — CID 18589146

IUPACN'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccs1
InChIInChI=1S/C17H17ClN4O2S/c1-22(2)14(15-4-3-7-25-15)10-20-16(23)17(24)21-13-8-12(18)6-5-11(13)9-19/h3-8,14H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyMHCXTKDDXNAFLF-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.63
Rot. Bonds5

About N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide

N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide (PubChem CID 18589146) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide
PubChem CID18589146
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC NameN'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccs1
InChIInChI=1S/C17H17ClN4O2S/c1-22(2)14(15-4-3-7-25-15)10-20-16(23)17(24)21-13-8-12(18)6-5-11(13)9-19/h3-8,14H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyMHCXTKDDXNAFLF-UHFFFAOYSA-N
XLogP2.63
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide (CID 18589146) is N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide is CN(C)C(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccs1.
What is the InChIKey of N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is MHCXTKDDXNAFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-22(2)14(15-4-3-7-25-15)10-20-16(23)17(24)21-13-8-12(18)6-5-11(13)9-19/h3-8,14H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide?
N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 376.87 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanophenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 18589146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).