N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide

C24H23N3O4S — CID 18577910

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NCC(c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4S/c28-23(24(29)26-18-7-8-20-21(12-18)31-15-30-20)25-13-19(22-6-3-11-32-22)27-10-9-16-4-1-2-5-17(16)14-27/h1-8,11-12,19H,9-10,13-15H2,(H,25,28)(H,26,29)
InChIKeyFEDHKWXDMMLFLR-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.33
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 18577910) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID18577910
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NCC(c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4S/c28-23(24(29)26-18-7-8-20-21(12-18)31-15-30-20)25-13-19(22-6-3-11-32-22)27-10-9-16-4-1-2-5-17(16)14-27/h1-8,11-12,19H,9-10,13-15H2,(H,25,28)(H,26,29)
InChIKeyFEDHKWXDMMLFLR-UHFFFAOYSA-N
XLogP3.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526083
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 30717845
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 18577923
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 42545902
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'-propan-2-yloxamide
CID 7526223
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
CID 7526159
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577888

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 18577910) is N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is O=C(NCC(c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is FEDHKWXDMMLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-23(24(29)26-18-7-8-20-21(12-18)31-15-30-20)25-13-19(22-6-3-11-32-22)27-10-9-16-4-1-2-5-17(16)14-27/h1-8,11-12,19H,9-10,13-15H2,(H,25,28)(H,26,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 449.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 18577910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).