N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide

C22H22N4O2S — CID 16932667

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccncc1
InChIInChI=1S/C22H22N4O2S/c27-21(22(28)25-19-5-9-23-10-6-19)24-13-20(18-8-12-29-15-18)26-11-7-16-3-1-2-4-17(16)14-26/h1-6,8-10,12,15,20H,7,11,13-14H2,(H,24,27)(H,23,25,28)
InChIKeyXXZORHDLXZUQHC-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide (PubChem CID 16932667) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
PubChem CID16932667
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
SMILESO=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccncc1
InChIInChI=1S/C22H22N4O2S/c27-21(22(28)25-19-5-9-23-10-6-19)24-13-20(18-8-12-29-15-18)26-11-7-16-3-1-2-4-17(16)14-26/h1-6,8-10,12,15,20H,7,11,13-14H2,(H,24,27)(H,23,25,28)
InChIKeyXXZORHDLXZUQHC-UHFFFAOYSA-N
XLogP3.00
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16932665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 16932663
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-thiophen-2-ylurea
CID 30606557
N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932703
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-(trifluoromethyl)benzamide
CID 30605288
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 26843459
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-naphthalen-1-ylacetamide
CID 30605351
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]naphthalene-2-carboxamide
CID 51641527
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
CID 16933314
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'-(4-methoxyphenyl)oxamide
CID 30717845
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30717974

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide (CID 16932667) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide is O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccncc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide?
The InChIKey is XXZORHDLXZUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(22(28)25-19-5-9-23-10-6-19)24-13-20(18-8-12-29-15-18)26-11-7-16-3-1-2-4-17(16)14-26/h1-6,8-10,12,15,20H,7,11,13-14H2,(H,24,27)(H,23,25,28).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide has a molecular weight of 406.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide is sourced from PubChem (CID 16932667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).