N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide

C20H27N3O4S — CID 7639021

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H27N3O4S/c1-15-8-9-17(23-12-5-13-28(23,26)27)14-18(15)22-20(25)19(24)21-11-10-16-6-3-2-4-7-16/h6,8-9,14H,2-5,7,10-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyOASPEAKZKGPBEU-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.48
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide (PubChem CID 7639021) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide
PubChem CID7639021
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide
SMILESCc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H27N3O4S/c1-15-8-9-17(23-12-5-13-28(23,26)27)14-18(15)22-20(25)19(24)21-11-10-16-6-3-2-4-7-16/h6,8-9,14H,2-5,7,10-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyOASPEAKZKGPBEU-UHFFFAOYSA-N
XLogP2.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide (CID 7639021) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide is Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide?
The InChIKey is OASPEAKZKGPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-15-8-9-17(23-12-5-13-28(23,26)27)14-18(15)22-20(25)19(24)21-11-10-16-6-3-2-4-7-16/h6,8-9,14H,2-5,7,10-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide has a molecular weight of 405.52 g/mol, XLogP of 2.48, 5 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'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]oxamide is sourced from PubChem (CID 7639021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).