N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide

C25H31N3O2S — CID 30717798

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O2S/c29-24(26-14-12-19-7-2-1-3-8-19)25(30)27-17-22(23-11-6-16-31-23)28-15-13-20-9-4-5-10-21(20)18-28/h4-7,9-11,16,22H,1-3,8,12-15,17-18H2,(H,26,29)(H,27,30)/t22-/m1/s1
InChIKeyGDRDDNZGOADSNA-JOCHJYFZSA-N
MW437.61 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 30717798) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID30717798
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O2S/c29-24(26-14-12-19-7-2-1-3-8-19)25(30)27-17-22(23-11-6-16-31-23)28-15-13-20-9-4-5-10-21(20)18-28/h4-7,9-11,16,22H,1-3,8,12-15,17-18H2,(H,26,29)(H,27,30)/t22-/m1/s1
InChIKeyGDRDDNZGOADSNA-JOCHJYFZSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.97
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577880
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717802
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
CID 7526159
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7526173
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 30717764
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]oxamide
CID 40799205
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577888
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N-[2-(cyclohexen-1-yl)ethyl]-N'-(5-hydroxy-3-thiophen-2-ylpentyl)oxamide
CID 122160762

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 30717798) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is GDRDDNZGOADSNA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O2S/c29-24(26-14-12-19-7-2-1-3-8-19)25(30)27-17-22(23-11-6-16-31-23)28-15-13-20-9-4-5-10-21(20)18-28/h4-7,9-11,16,22H,1-3,8,12-15,17-18H2,(H,26,29)(H,27,30)/t22-/m1/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 437.61 g/mol, XLogP of 3.97, 7 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'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 30717798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).