N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide

C17H19N3O2S — CID 71938723

IUPACN-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide
SMILESCc1ccc(NC(=O)C(=O)N2CCCSCC2)c2cccnc12
InChIInChI=1S/C17H19N3O2S/c1-12-5-6-14(13-4-2-7-18-15(12)13)19-16(21)17(22)20-8-3-10-23-11-9-20/h2,4-7H,3,8-11H2,1H3,(H,19,21)
InChIKeyXVNAQKQPXJHUBT-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.45
Rot. Bonds1

About N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide

N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide (PubChem CID 71938723) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide
PubChem CID71938723
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC NameN-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide
SMILESCc1ccc(NC(=O)C(=O)N2CCCSCC2)c2cccnc12
InChIInChI=1S/C17H19N3O2S/c1-12-5-6-14(13-4-2-7-18-15(12)13)19-16(21)17(22)20-8-3-10-23-11-9-20/h2,4-7H,3,8-11H2,1H3,(H,19,21)
InChIKeyXVNAQKQPXJHUBT-UHFFFAOYSA-N
XLogP2.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methylquinolin-5-yl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 72861388
2-methyl-N-[2-[(8-methylquinolin-5-yl)carbamoylamino]ethyl]propanamide
CID 47033502
N-(8-methylquinolin-5-yl)-1,3-thiazolidine-4-carboxamide
CID 43712886
2,4,6-trimethyl-N-(8-methylquinolin-5-yl)benzamide
CID 112812579
2-(4-methylpiperazin-1-yl)-2-oxo-N-quinolin-8-ylacetamide
CID 108517149
1-(8-methylquinolin-5-yl)-3-[(1S)-1-phenylethyl]urea
CID 51945829
N-(8-methylquinolin-5-yl)-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 51085163
N-(8-methylquinolin-5-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 118766209
2-[(2-methylpropan-2-yl)oxy]-N-(8-methylquinolin-5-yl)acetamide
CID 115949975
2-(azepan-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 47335483
1-(8-methylquinolin-5-yl)-3-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]urea
CID 72929088
3-methyl-N-(8-methylquinolin-5-yl)piperidine-2-carboxamide
CID 107067502

Frequently Asked Questions

What is the IUPAC name of N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide?
The IUPAC name of N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide (CID 71938723) is N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide is Cc1ccc(NC(=O)C(=O)N2CCCSCC2)c2cccnc12.
What is the InChIKey of N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide?
The InChIKey is XVNAQKQPXJHUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-5-6-14(13-4-2-7-18-15(12)13)19-16(21)17(22)20-8-3-10-23-11-9-20/h2,4-7H,3,8-11H2,1H3,(H,19,21).
What are the key properties of N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide?
N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide has a molecular weight of 329.42 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methylquinolin-5-yl)-2-oxo-2-(1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 71938723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).