N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide

C16H26N2O3S — CID 124522785

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
SMILESCO[C@]1(CNC(=O)C(=O)NCCC2=CCCCC2)CCSC1
InChIInChI=1S/C16H26N2O3S/c1-21-16(8-10-22-12-16)11-18-15(20)14(19)17-9-7-13-5-3-2-4-6-13/h5H,2-4,6-12H2,1H3,(H,17,19)(H,18,20)/t16-/m0/s1
InChIKeyUNMQRTQXTAPUOZ-INIZCTEOSA-N
MW326.46 g/mol
LogP1.63
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide (PubChem CID 124522785) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
PubChem CID124522785
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
SMILESCO[C@]1(CNC(=O)C(=O)NCCC2=CCCCC2)CCSC1
InChIInChI=1S/C16H26N2O3S/c1-21-16(8-10-22-12-16)11-18-15(20)14(19)17-9-7-13-5-3-2-4-6-13/h5H,2-4,6-12H2,1H3,(H,17,19)(H,18,20)/t16-/m0/s1
InChIKeyUNMQRTQXTAPUOZ-INIZCTEOSA-N
XLogP1.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.63
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'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
CID 146080769
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2289204
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N'-cyclohexyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584434
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide
CID 97414759
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N-[(3-methoxythiolan-3-yl)methyl]cyclobutanecarboxamide
CID 90584231
N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 90584498
2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584515

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide (CID 124522785) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide is CO[C@]1(CNC(=O)C(=O)NCCC2=CCCCC2)CCSC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide?
The InChIKey is UNMQRTQXTAPUOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-21-16(8-10-22-12-16)11-18-15(20)14(19)17-9-7-13-5-3-2-4-6-13/h5H,2-4,6-12H2,1H3,(H,17,19)(H,18,20)/t16-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide has a molecular weight of 326.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide is sourced from PubChem (CID 124522785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).