N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide

C22H25N3O4S2 — CID 71804932

IUPACN-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)CCSC1
InChIInChI=1S/C22H25N3O4S2/c1-29-22(8-11-30-14-22)13-23-19(26)20(27)24-16-6-7-17-15(12-16)4-2-9-25(17)21(28)18-5-3-10-31-18/h3,5-7,10,12H,2,4,8-9,11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyFQZUGEOUSSKYBB-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.92
Rot. Bonds5

About N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide

N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide (PubChem CID 71804932) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide.

Molecular Properties

Compound NameN-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
PubChem CID71804932
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)CCSC1
InChIInChI=1S/C22H25N3O4S2/c1-29-22(8-11-30-14-22)13-23-19(26)20(27)24-16-6-7-17-15(12-16)4-2-9-25(17)21(28)18-5-3-10-31-18/h3,5-7,10,12H,2,4,8-9,11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyFQZUGEOUSSKYBB-UHFFFAOYSA-N
XLogP2.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)-2-methoxypropyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
CID 90599393
N-(3-hydroxy-3-thiophen-2-ylpropyl)-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
CID 71787892
N-(2-hydroxy-3-phenylpropyl)-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
CID 90534609
2-(4-methoxyphenoxy)-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 18564997
2-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 7498683
[2-oxo-2-[[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]amino]ethyl] 2,2-dimethylpropanoate
CID 7498699
2-(3,4-dimethoxyphenyl)-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 27444602
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455
N-(5-hydroxy-3-phenylpentyl)-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide
CID 121112407
N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 90584498
N-[(3-methoxythiolan-3-yl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 90584491
N-[[(3S)-3-methoxythiolan-3-yl]methyl]-N'-pyridin-3-yloxamide
CID 97414759

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide?
The IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide (CID 71804932) is N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide.
What is the SMILES notation for N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide?
The canonical SMILES for N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide is COC1(CNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)CCSC1.
What is the InChIKey of N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide?
The InChIKey is FQZUGEOUSSKYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-29-22(8-11-30-14-22)13-23-19(26)20(27)24-16-6-7-17-15(12-16)4-2-9-25(17)21(28)18-5-3-10-31-18/h3,5-7,10,12H,2,4,8-9,11,13-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide?
N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide has a molecular weight of 459.59 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiolan-3-yl)methyl]-N'-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]oxamide is sourced from PubChem (CID 71804932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).