N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide

C22H30N6O3 — CID 30577732

IUPACN-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)Nc2ccon2)c2ccc3c(c2)CCCN3C)CC1
InChIInChI=1S/C22H30N6O3/c1-26-9-11-28(12-10-26)19(15-23-21(29)22(30)24-20-7-13-31-25-20)17-5-6-18-16(14-17)4-3-8-27(18)2/h5-7,13-14,19H,3-4,8-12,15H2,1-2H3,(H,23,29)(H,24,25,30)/t19-/m1/s1
InChIKeyVTJKFKBHNZLOGO-LJQANCHMSA-N
MW426.52 g/mol
LogP1.10
Rot. Bonds5

About N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide

N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide (PubChem CID 30577732) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
PubChem CID30577732
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)Nc2ccon2)c2ccc3c(c2)CCCN3C)CC1
InChIInChI=1S/C22H30N6O3/c1-26-9-11-28(12-10-26)19(15-23-21(29)22(30)24-20-7-13-31-25-20)17-5-6-18-16(14-17)4-3-8-27(18)2/h5-7,13-14,19H,3-4,8-12,15H2,1-2H3,(H,23,29)(H,24,25,30)/t19-/m1/s1
InChIKeyVTJKFKBHNZLOGO-LJQANCHMSA-N
XLogP1.10
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 30576277
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 30578000
N-ethyl-N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577985
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 51640949
N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802078
N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 30578108
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 30577631
N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 40890372
N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577854
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 40955992
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
The IUPAC name of N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide (CID 30577732) is N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide.
What is the SMILES notation for N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
The canonical SMILES for N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide is CN1CCN([C@H](CNC(=O)C(=O)Nc2ccon2)c2ccc3c(c2)CCCN3C)CC1.
What is the InChIKey of N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
The InChIKey is VTJKFKBHNZLOGO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-26-9-11-28(12-10-26)19(15-23-21(29)22(30)24-20-7-13-31-25-20)17-5-6-18-16(14-17)4-3-8-27(18)2/h5-7,13-14,19H,3-4,8-12,15H2,1-2H3,(H,23,29)(H,24,25,30)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide?
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide has a molecular weight of 426.52 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide is sourced from PubChem (CID 30577732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).