(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide

C21H27N5O4 — CID 124941001

IUPAC(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
SMILESCc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCN1C
InChIInChI=1S/C21H27N5O4/c1-15-6-4-5-7-18(15)30-13-10-22-20(28)17-14-26(12-11-24(17)2)21(29)16-8-9-19(27)25(3)23-16/h4-9,17H,10-14H2,1-3H3,(H,22,28)/t17-/m0/s1
InChIKeyAKFKSTNXYZETAB-KRWDZBQOSA-N
MW413.48 g/mol
LogP0.04
Rot. Bonds6

About (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide

(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide (PubChem CID 124941001) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
PubChem CID124941001
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
SMILESCc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCN1C
InChIInChI=1S/C21H27N5O4/c1-15-6-4-5-7-18(15)30-13-10-22-20(28)17-14-26(12-11-24(17)2)21(29)16-8-9-19(27)25(3)23-16/h4-9,17H,10-14H2,1-3H3,(H,22,28)/t17-/m0/s1
InChIKeyAKFKSTNXYZETAB-KRWDZBQOSA-N
XLogP0.04
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941002
(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
CID 125021648
(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide
CID 124966205
N,1-dimethyl-N-[2-(2-methylphenoxy)ethyl]-6-oxopyridazine-3-carboxamide
CID 51241769
N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110085782
N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-methyl-1,3-oxazole-4-carbonyl)piperazine-2-carboxamide
CID 110085731
N-[2-(2-methylphenoxy)ethyl]cyclobutanecarboxamide
CID 113099100
4-methyl-N-[2-(2-methylphenoxy)ethyl]-2-phenylpiperazine-1-carboxamide
CID 60547515
(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
CID 124968589
6-[2-[5-[2-(2-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine-4-carbonyl]-2-methylpyridazin-3-one
CID 127248594
4-(1-methyl-6-oxopyridazine-3-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 175658274
(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
CID 124978056

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide (CID 124941001) is (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide is Cc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCN1C.
What is the InChIKey of (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide?
The InChIKey is AKFKSTNXYZETAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-15-6-4-5-7-18(15)30-13-10-22-20(28)17-14-26(12-11-24(17)2)21(29)16-8-9-19(27)25(3)23-16/h4-9,17H,10-14H2,1-3H3,(H,22,28)/t17-/m0/s1.
What are the key properties of (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide?
(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 124941001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).