N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide

C24H23N3OS — CID 154878601

IUPACN-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1
InChIInChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3
InChIKeyNWMNITATBGAXEW-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.14
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide

N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 154878601) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID154878601
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC NameN-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1
InChIInChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3
InChIKeyNWMNITATBGAXEW-UHFFFAOYSA-N
XLogP5.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-phenyl-N-(2-thienylmethyl)-4-quinolinecarboxamide
CID 2168482
2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]acetamide
CID 24732060
N-[2-(4-isoquinolin-4-ylpiperazin-1-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 126785416
2-phenyl-N-[5-(4-pyridin-3-ylthiophen-2-yl)-3-pyridinyl]acetamide
CID 145980649
2-(4-fluorophenyl)-N-[5-(4-pyridin-3-ylthiophen-2-yl)-3-pyridinyl]acetamide
CID 145988875
(3-Methylpiperidin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 4556865
N-(2-cyclohexylethyl)-2-(isoquinolin-4-yl)-N-[(thiophen-2-yl)methyl]acetamide
CID 156906978
1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone
CID 53301463
(2-Pyridin-3-ylquinolin-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17412108
3,3-diphenyl-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
CID 49715551
1-[7-fluoro-2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
CID 53301471
N-methyl-N-(3-methylphenyl)-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 118716530

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide (CID 154878601) is N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide is CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is NWMNITATBGAXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-26(2)21-7-9-22(10-8-21)27(16-18-11-12-29-17-18)24(28)13-20-15-25-14-19-5-3-4-6-23(19)20/h3-12,14-15,17H,13,16H2,1-2H3.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide?
N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 401.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-isoquinolin-4-yl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 154878601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).