N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C21H22N4O4S — CID 78892160

IUPACN-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2cccs2)no1)NCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C21H22N4O4S/c26-18(4-1-5-20-24-21(25-29-20)17-3-2-12-30-17)22-10-11-28-15-7-8-16-14(13-15)6-9-19(27)23-16/h2-3,7-8,12-13H,1,4-6,9-11H2,(H,22,26)(H,23,27)
InChIKeyMDVULPCHQIJKSN-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.20
Rot. Bonds9

About N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 78892160) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID78892160
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2cccs2)no1)NCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C21H22N4O4S/c26-18(4-1-5-20-24-21(25-29-20)17-3-2-12-30-17)22-10-11-28-15-7-8-16-14(13-15)6-9-19(27)23-16/h2-3,7-8,12-13H,1,4-6,9-11H2,(H,22,26)(H,23,27)
InChIKeyMDVULPCHQIJKSN-UHFFFAOYSA-N
XLogP3.20
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 78892160) is N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is O=C(CCCc1nc(-c2cccs2)no1)NCCOc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is MDVULPCHQIJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-18(4-1-5-20-24-21(25-29-20)17-3-2-12-30-17)22-10-11-28-15-7-8-16-14(13-15)6-9-19(27)23-16/h2-3,7-8,12-13H,1,4-6,9-11H2,(H,22,26)(H,23,27).
What are the key properties of N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 426.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 78892160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).