N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide

C16H26N2O3S2 — CID 146080769

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C16H26N2O3S2/c19-14(17-7-6-13-4-2-1-3-5-13)15(20)18-10-16(21)11-22-8-9-23-12-16/h4,21H,1-3,5-12H2,(H,17,19)(H,18,20)
InChIKeyCYYRWWKLKZAGJK-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.32
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide (PubChem CID 146080769) has the molecular formula C16H26N2O3S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
PubChem CID146080769
Molecular FormulaC16H26N2O3S2
Molecular Weight358.53 g/mol
Exact Mass358.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NCC1(O)CSCCSC1
InChIInChI=1S/C16H26N2O3S2/c19-14(17-7-6-13-4-2-1-3-5-13)15(20)18-10-16(21)11-22-8-9-23-12-16/h4,21H,1-3,5-12H2,(H,17,19)(H,18,20)
InChIKeyCYYRWWKLKZAGJK-UHFFFAOYSA-N
XLogP1.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 124522785
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2289204
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N'-(3-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 108984198
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2224635
1-N,2-N-bis[2-(cyclohexen-1-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132739
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]oxamide
CID 56764065

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide (CID 146080769) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide is O=C(NCCC1=CCCCC1)C(=O)NCC1(O)CSCCSC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
The InChIKey is CYYRWWKLKZAGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S2/c19-14(17-7-6-13-4-2-1-3-5-13)15(20)18-10-16(21)11-22-8-9-23-12-16/h4,21H,1-3,5-12H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide has a molecular weight of 358.53 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide is sourced from PubChem (CID 146080769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).