N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide

C20H22N6O3 — CID 119044040

IUPACN'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide
SMILESCc1nc2cc(NC(=O)C(=O)N(C)C3CCCN(c4cccnn4)C3)ccc2o1
InChIInChI=1S/C20H22N6O3/c1-13-22-16-11-14(7-8-17(16)29-13)23-19(27)20(28)25(2)15-5-4-10-26(12-15)18-6-3-9-21-24-18/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,23,27)
InChIKeyCHRGTGJZGMLHFV-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.99
Rot. Bonds3

About N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide

N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide (PubChem CID 119044040) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide
PubChem CID119044040
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide
SMILESCc1nc2cc(NC(=O)C(=O)N(C)C3CCCN(c4cccnn4)C3)ccc2o1
InChIInChI=1S/C20H22N6O3/c1-13-22-16-11-14(7-8-17(16)29-13)23-19(27)20(28)25(2)15-5-4-10-26(12-15)18-6-3-9-21-24-18/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,23,27)
InChIKeyCHRGTGJZGMLHFV-UHFFFAOYSA-N
XLogP1.99
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
CID 119879672
3-amino-N,2-dimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
CID 120503791
3-amino-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119879707
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)morpholine-2-carboxamide;dihydrochloride
CID 119879699
N'-methyl-N'-[(3S)-1-phenylpiperidin-3-yl]-N-pyridin-3-yloxamide
CID 129401003
(2S,5R)-5-(aminomethyl)-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)oxolane-2-carboxamide
CID 120800140
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136581356
3-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119594
(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
CID 124593890

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide?
The IUPAC name of N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide (CID 119044040) is N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide.
What is the SMILES notation for N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide?
The canonical SMILES for N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide is Cc1nc2cc(NC(=O)C(=O)N(C)C3CCCN(c4cccnn4)C3)ccc2o1.
What is the InChIKey of N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide?
The InChIKey is CHRGTGJZGMLHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-22-16-11-14(7-8-17(16)29-13)23-19(27)20(28)25(2)15-5-4-10-26(12-15)18-6-3-9-21-24-18/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,23,27).
What are the key properties of N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide?
N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide has a molecular weight of 394.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide is sourced from PubChem (CID 119044040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).