N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide

C20H23F2N3O2S — CID 16932562

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H23F2N3O2S/c21-15-5-6-17(16(22)11-15)24-20(27)19(26)23-12-18(14-7-10-28-13-14)25-8-3-1-2-4-9-25/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,23,26)(H,24,27)
InChIKeyUJMWKKXNJPYCRQ-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.70
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide (PubChem CID 16932562) has the molecular formula C20H23F2N3O2S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
PubChem CID16932562
Molecular FormulaC20H23F2N3O2S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H23F2N3O2S/c21-15-5-6-17(16(22)11-15)24-20(27)19(26)23-12-18(14-7-10-28-13-14)25-8-3-1-2-4-9-25/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,23,26)(H,24,27)
InChIKeyUJMWKKXNJPYCRQ-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 40858311
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-difluorobenzamide
CID 16931867
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-chlorophenyl)oxamide
CID 16932602
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848634
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 16932607
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 16932603
N'-(2,4-difluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51640989
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16932538
N'-(2-methoxyphenyl)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848858
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
CID 16932587
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
N'-(3-methoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932195

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide (CID 16932562) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide is O=C(NCC(c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
The InChIKey is UJMWKKXNJPYCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2S/c21-15-5-6-17(16(22)11-15)24-20(27)19(26)23-12-18(14-7-10-28-13-14)25-8-3-1-2-4-9-25/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,23,26)(H,24,27).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide has a molecular weight of 407.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,4-difluorophenyl)oxamide is sourced from PubChem (CID 16932562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).