2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

C21H21N3O2S — CID 3789968

IUPAC2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nccc2ccccc12)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O2S/c25-20(15-27-21-19-4-2-1-3-16(19)9-10-22-21)23-17-5-7-18(8-6-17)24-11-13-26-14-12-24/h1-10H,11-15H2,(H,23,25)
InChIKeyDNQNUBRDFSBIRQ-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.80
Rot. Bonds5

About 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3789968) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3789968
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nccc2ccccc12)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O2S/c25-20(15-27-21-19-4-2-1-3-16(19)9-10-22-21)23-17-5-7-18(8-6-17)24-11-13-26-14-12-24/h1-10H,11-15H2,(H,23,25)
InChIKeyDNQNUBRDFSBIRQ-UHFFFAOYSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-morpholin-4-ylphenyl)-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 1442655
N-(4-morpholin-4-ylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2124706
2-(2-chlorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2337002
2-(2-methylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2458170
2-[[5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4149083
N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130886
N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide
CID 56583690
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2094598
2-(4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2994341
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
N-(4-morpholin-4-ylphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7751943

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (CID 3789968) is 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is O=C(CSc1nccc2ccccc12)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is DNQNUBRDFSBIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(15-27-21-19-4-2-1-3-16(19)9-10-22-21)23-17-5-7-18(8-6-17)24-11-13-26-14-12-24/h1-10H,11-15H2,(H,23,25).
What are the key properties of 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3789968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).