2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C23H20N4O3S — CID 43812548

IUPAC2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCCC2)cc1)OCO3
InChIInChI=1S/C23H20N4O3S/c24-12-16-9-15-10-20-21(30-14-29-20)11-19(15)26-23(16)31-13-22(28)25-17-3-5-18(6-4-17)27-7-1-2-8-27/h3-6,9-11H,1-2,7-8,13-14H2,(H,25,28)
InChIKeyNDXZSVBNEOWZOS-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.17
Rot. Bonds5

About 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 43812548) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID43812548
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCCC2)cc1)OCO3
InChIInChI=1S/C23H20N4O3S/c24-12-16-9-15-10-20-21(30-14-29-20)11-19(15)26-23(16)31-13-22(28)25-17-3-5-18(6-4-17)27-7-1-2-8-27/h3-6,9-11H,1-2,7-8,13-14H2,(H,25,28)
InChIKeyNDXZSVBNEOWZOS-UHFFFAOYSA-N
XLogP4.17
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1450449
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812187
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43812541
N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
CID 43811558
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1173508
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 155278627
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43812567
N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1450597
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 38467006
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1450636
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 43812548) is 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCCC2)cc1)OCO3.
What is the InChIKey of 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is NDXZSVBNEOWZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c24-12-16-9-15-10-20-21(30-14-29-20)11-19(15)26-23(16)31-13-22(28)25-17-3-5-18(6-4-17)27-7-1-2-8-27/h3-6,9-11H,1-2,7-8,13-14H2,(H,25,28).
What are the key properties of 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 43812548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).