N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

C21H30N2O5S — CID 55595871

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESCCCCN(C(=O)CCCOc1ccc2c(c1)CCC(=O)N2)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O5S/c1-2-3-11-23(17-10-13-29(26,27)15-17)21(25)5-4-12-28-18-7-8-19-16(14-18)6-9-20(24)22-19/h7-8,14,17H,2-6,9-13,15H2,1H3,(H,22,24)
InChIKeyNVDMKVXASKLIDF-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.55
Rot. Bonds9

About N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (PubChem CID 55595871) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
PubChem CID55595871
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
SMILESCCCCN(C(=O)CCCOc1ccc2c(c1)CCC(=O)N2)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O5S/c1-2-3-11-23(17-10-13-29(26,27)15-17)21(25)5-4-12-28-18-7-8-19-16(14-18)6-9-20(24)22-19/h7-8,14,17H,2-6,9-13,15H2,1H3,(H,22,24)
InChIKeyNVDMKVXASKLIDF-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide with MolForge

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Related Compounds

N-butyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-phenylbutanamide
CID 13200337
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
N-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(2-phenoxyethyl)butanamide
CID 31905955
N-ethyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-phenylbutanamide
CID 15572886
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539489
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 78852822
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-pentoxybenzamide
CID 78891688
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 134026792

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide (CID 55595871) is N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is CCCCN(C(=O)CCCOc1ccc2c(c1)CCC(=O)N2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
The InChIKey is NVDMKVXASKLIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-2-3-11-23(17-10-13-29(26,27)15-17)21(25)5-4-12-28-18-7-8-19-16(14-18)6-9-20(24)22-19/h7-8,14,17H,2-6,9-13,15H2,1H3,(H,22,24).
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide has a molecular weight of 422.55 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide is sourced from PubChem (CID 55595871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).