N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide

C17H27N3O2S — CID 16932587

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C17H27N3O2S/c1-13(2)19-17(22)16(21)18-11-15(14-7-10-23-12-14)20-8-5-3-4-6-9-20/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyJRTXBIOOTAGKPP-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.31
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide (PubChem CID 16932587) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
PubChem CID16932587
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C17H27N3O2S/c1-13(2)19-17(22)16(21)18-11-15(14-7-10-23-12-14)20-8-5-3-4-6-9-20/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyJRTXBIOOTAGKPP-UHFFFAOYSA-N
XLogP2.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.31
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-(2-piperidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931322
2-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931597
N-(2-methoxyethyl)-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848626
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16932538
N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 16932556
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 16932603
N'-cyclopentyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848564
N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 40857959
N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 40848684
N-(2-phenylethyl)-N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848792
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-chlorophenyl)oxamide
CID 16932602
N-[(2-chlorophenyl)methyl]-N'-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932218

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide (CID 16932587) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide is CC(C)NC(=O)C(=O)NCC(c1ccsc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide?
The InChIKey is JRTXBIOOTAGKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(2)19-17(22)16(21)18-11-15(14-7-10-23-12-14)20-8-5-3-4-6-9-20/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide has a molecular weight of 337.49 g/mol, XLogP of 2.31, 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'-propan-2-yloxamide is sourced from PubChem (CID 16932587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).