2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

C23H24N4OS — CID 43812159

IUPAC2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(C)c1ccc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)c(C#N)cc2c1
InChIInChI=1S/C23H24N4OS/c1-15(2)16-5-10-21-17(11-16)12-18(13-24)23(26-21)29-14-22(28)25-19-6-8-20(9-7-19)27(3)4/h5-12,15H,14H2,1-4H3,(H,25,28)
InChIKeyKUVMDTQVXSZZCU-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.03
Rot. Bonds6

About 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 43812159) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID43812159
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(C)c1ccc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)c(C#N)cc2c1
InChIInChI=1S/C23H24N4OS/c1-15(2)16-5-10-21-17(11-16)12-18(13-24)23(26-21)29-14-22(28)25-19-6-8-20(9-7-19)27(3)4/h5-12,15H,14H2,1-4H3,(H,25,28)
InChIKeyKUVMDTQVXSZZCU-UHFFFAOYSA-N
XLogP5.03
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide with MolForge

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Related Compounds

methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
N-[(2R)-butan-2-yl]-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 7383493
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43812155
N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 43812152
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542
2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 175299587
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (CID 43812159) is 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is CC(C)c1ccc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is KUVMDTQVXSZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-15(2)16-5-10-21-17(11-16)12-18(13-24)23(26-21)29-14-22(28)25-19-6-8-20(9-7-19)27(3)4/h5-12,15H,14H2,1-4H3,(H,25,28).
What are the key properties of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 404.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 43812159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).