4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide

C21H25N3O3S — CID 112816940

IUPAC4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccc2c(c1)CCC(=O)N2)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C21H25N3O3S/c25-19(24-21-23-17-5-2-1-3-6-18(17)28-21)7-4-12-27-15-9-10-16-14(13-15)8-11-20(26)22-16/h9-10,13H,1-8,11-12H2,(H,22,26)(H,23,24,25)
InChIKeyPMPKOMNILKXGCO-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.09
Rot. Bonds6

About 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide

4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide (PubChem CID 112816940) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide
PubChem CID112816940
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide
SMILESO=C(CCCOc1ccc2c(c1)CCC(=O)N2)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C21H25N3O3S/c25-19(24-21-23-17-5-2-1-3-6-18(17)28-21)7-4-12-27-15-9-10-16-14(13-15)8-11-20(26)22-16/h9-10,13H,1-8,11-12H2,(H,22,26)(H,23,24,25)
InChIKeyPMPKOMNILKXGCO-UHFFFAOYSA-N
XLogP4.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 55595868
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide
CID 55674201
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
N-(5-amino-2-methylphenyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 120568933
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55971867
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
N-(2,3-dimethyl-5-sulfamoylphenyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55596379
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[2-(trifluoromethylsulfanyl)phenyl]butanamide
CID 78889333
3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(methylamino)butanamide
CID 119743801

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide?
The IUPAC name of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide (CID 112816940) is 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide?
The canonical SMILES for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide is O=C(CCCOc1ccc2c(c1)CCC(=O)N2)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide?
The InChIKey is PMPKOMNILKXGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-19(24-21-23-17-5-2-1-3-6-18(17)28-21)7-4-12-27-15-9-10-16-14(13-15)8-11-20(26)22-16/h9-10,13H,1-8,11-12H2,(H,22,26)(H,23,24,25).
What are the key properties of 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide?
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide has a molecular weight of 399.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide is sourced from PubChem (CID 112816940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).