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

C24H24ClN3O2S — CID 18577888

IUPACN-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NCc1ccccc1Cl)C(=O)NCC(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24ClN3O2S/c25-20-9-4-3-7-18(20)14-26-23(29)24(30)27-15-21(22-10-5-13-31-22)28-12-11-17-6-1-2-8-19(17)16-28/h1-10,13,21H,11-12,14-16H2,(H,26,29)(H,27,30)
InChIKeyVPKOPSGLUMRPMT-UHFFFAOYSA-N
MW454.00 g/mol
LogP3.93
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 18577888) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID18577888
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
SMILESO=C(NCc1ccccc1Cl)C(=O)NCC(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C24H24ClN3O2S/c25-20-9-4-3-7-18(20)14-26-23(29)24(30)27-15-21(22-10-5-13-31-22)28-12-11-17-6-1-2-8-19(17)16-28/h1-10,13,21H,11-12,14-16H2,(H,26,29)(H,27,30)
InChIKeyVPKOPSGLUMRPMT-UHFFFAOYSA-N
XLogP3.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 41181020
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-[(4-fluorophenyl)methyl]oxamide
CID 30717764
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 43996890
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-prop-2-enyloxamide
CID 7526159
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974
1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
CID 7525919
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide (CID 18577888) is N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is O=C(NCc1ccccc1Cl)C(=O)NCC(c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is VPKOPSGLUMRPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c25-20-9-4-3-7-18(20)14-26-23(29)24(30)27-15-21(22-10-5-13-31-22)28-12-11-17-6-1-2-8-19(17)16-28/h1-10,13,21H,11-12,14-16H2,(H,26,29)(H,27,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide?
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 454.00 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 18577888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).