N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide

C22H33N3O2S — CID 16932558

IUPACN'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C22H33N3O2S/c26-21(23-12-10-18-8-4-3-5-9-18)22(27)24-16-20(19-11-15-28-17-19)25-13-6-1-2-7-14-25/h8,11,15,17,20H,1-7,9-10,12-14,16H2,(H,23,26)(H,24,27)
InChIKeyVFOIKTOLPIPINS-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.79
Rot. Bonds7

About N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide

N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide (PubChem CID 16932558) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
PubChem CID16932558
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C22H33N3O2S/c26-21(23-12-10-18-8-4-3-5-9-18)22(27)24-16-20(19-11-15-28-17-19)25-13-6-1-2-7-14-25/h8,11,15,17,20H,1-7,9-10,12-14,16H2,(H,23,26)(H,24,27)
InChIKeyVFOIKTOLPIPINS-UHFFFAOYSA-N
XLogP3.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-pyrazol-1-yl-2-thiophen-3-ylethyl)oxamide
CID 126852802
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-propan-2-yloxamide
CID 16932587
N-(2-methoxyethyl)-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848626
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631838
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631368
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18583681
N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 40857959
N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 16932556
2-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931597
N'-cyclopentyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848564
N'-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 40848684
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-[2-(cyclohexen-1-yl)ethyl]oxamide?
The IUPAC name of N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide (CID 16932558) is N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The canonical SMILES for N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide is O=C(NCCC1=CCCCC1)C(=O)NCC(c1ccsc1)N1CCCCCC1.
What is the InChIKey of N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The InChIKey is VFOIKTOLPIPINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c26-21(23-12-10-18-8-4-3-5-9-18)22(27)24-16-20(19-11-15-28-17-19)25-13-6-1-2-7-14-25/h8,11,15,17,20H,1-7,9-10,12-14,16H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
N'-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide has a molecular weight of 403.59 g/mol, XLogP of 3.79, 7 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-(cyclohexen-1-yl)ethyl]oxamide is sourced from PubChem (CID 16932558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).