4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide

C20H19FN2OS — CID 46245227

IUPAC4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide
SMILESCN(C(=O)CCCSc1ccc(F)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H19FN2OS/c1-23(19-5-2-4-15-14-22-12-11-18(15)19)20(24)6-3-13-25-17-9-7-16(21)8-10-17/h2,4-5,7-12,14H,3,6,13H2,1H3
InChIKeyJWPUBRSZPWXNLU-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.91
Rot. Bonds6

About 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide

4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide (PubChem CID 46245227) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide
PubChem CID46245227
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide
SMILESCN(C(=O)CCCSc1ccc(F)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H19FN2OS/c1-23(19-5-2-4-15-14-22-12-11-18(15)19)20(24)6-3-13-25-17-9-7-16(21)8-10-17/h2,4-5,7-12,14H,3,6,13H2,1H3
InChIKeyJWPUBRSZPWXNLU-UHFFFAOYSA-N
XLogP4.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2097612
N-(2-fluorophenyl)-2-quinolin-8-ylsulfanylacetamide
CID 600113
N-naphthalen-1-yl-2-pyridin-2-ylsulfanylacetamide
CID 2169373
N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide
CID 154878601
2-(Quinolin-8-ylsulfanyl)-N-m-tolyl-acetamide
CID 764201
N-(2,3-dimethylphenyl)-2-quinolin-8-ylsulfanylacetamide
CID 776900
N-(2,5-dimethylphenyl)-2-(8-quinolinylthio)acetamide
CID 1121409
N-naphthalen-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 2103808
N-ethyl-2-naphthalen-2-ylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 2354052
N-naphthalen-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 2274820
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 24758652
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 24900573

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide (CID 46245227) is 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide is CN(C(=O)CCCSc1ccc(F)cc1)c1cccc2cnccc12.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide?
The InChIKey is JWPUBRSZPWXNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-23(19-5-2-4-15-14-22-12-11-18(15)19)20(24)6-3-13-25-17-9-7-16(21)8-10-17/h2,4-5,7-12,14H,3,6,13H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide?
4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide has a molecular weight of 354.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-isoquinolin-5-yl-N-methylbutanamide is sourced from PubChem (CID 46245227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).