N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide

C23H25N3OS — CID 56583690

IUPACN-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ccnc2ccccc12)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H25N3OS/c27-23(17-28-22-13-14-24-21-8-4-3-7-20(21)22)25-18-9-11-19(12-10-18)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2,(H,25,27)
InChIKeyFROCOKMQVDJGEU-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.35
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide

N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide (PubChem CID 56583690) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide
PubChem CID56583690
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ccnc2ccccc12)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H25N3OS/c27-23(17-28-22-13-14-24-21-8-4-3-7-20(21)22)25-18-9-11-19(12-10-18)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2,(H,25,27)
InChIKeyFROCOKMQVDJGEU-UHFFFAOYSA-N
XLogP5.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
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

2-(4-methylquinolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 2401714
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3789968
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27328561
ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 15458327
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
N-(4-piperidin-1-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251160
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-(2-chlorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2337002
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27947366

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide (CID 56583690) is N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide is O=C(CSc1ccnc2ccccc12)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide?
The InChIKey is FROCOKMQVDJGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c27-23(17-28-22-13-14-24-21-8-4-3-7-20(21)22)25-18-9-11-19(12-10-18)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2,(H,25,27).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide?
N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide has a molecular weight of 391.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide is sourced from PubChem (CID 56583690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).