2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide

C22H21N3O3S — CID 78892145

IUPAC2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C1CCc2cc(OCCNC(=O)c3csc(Cc4ccccc4)n3)ccc2N1
InChIInChI=1S/C22H21N3O3S/c26-20-9-6-16-13-17(7-8-18(16)24-20)28-11-10-23-22(27)19-14-29-21(25-19)12-15-4-2-1-3-5-15/h1-5,7-8,13-14H,6,9-12H2,(H,23,27)(H,24,26)
InChIKeyQAANMDKIPYDIEM-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.43
Rot. Bonds7

About 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide

2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 78892145) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID78892145
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C1CCc2cc(OCCNC(=O)c3csc(Cc4ccccc4)n3)ccc2N1
InChIInChI=1S/C22H21N3O3S/c26-20-9-6-16-13-17(7-8-18(16)24-20)28-11-10-23-22(27)19-14-29-21(25-19)12-15-4-2-1-3-5-15/h1-5,7-8,13-14H,6,9-12H2,(H,23,27)(H,24,26)
InChIKeyQAANMDKIPYDIEM-UHFFFAOYSA-N
XLogP3.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide (CID 78892145) is 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide is O=C1CCc2cc(OCCNC(=O)c3csc(Cc4ccccc4)n3)ccc2N1.
What is the InChIKey of 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QAANMDKIPYDIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-20-9-6-16-13-17(7-8-18(16)24-20)28-11-10-23-22(27)19-14-29-21(25-19)12-15-4-2-1-3-5-15/h1-5,7-8,13-14H,6,9-12H2,(H,23,27)(H,24,26).
What are the key properties of 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide?
2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78892145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).