N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide

C21H29N5O2 — CID 124753373

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)CN2CCN(c3cnn(C)c(=O)c3)CC2)c1
InChIInChI=1S/C21H29N5O2/c1-15-5-6-16(2)19(11-15)17(3)23-20(27)14-25-7-9-26(10-8-25)18-12-21(28)24(4)22-13-18/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyLWJPIHXXWBRUFU-KRWDZBQOSA-N
MW383.50 g/mol
LogP1.40
Rot. Bonds5

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide (PubChem CID 124753373) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide
PubChem CID124753373
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)CN2CCN(c3cnn(C)c(=O)c3)CC2)c1
InChIInChI=1S/C21H29N5O2/c1-15-5-6-16(2)19(11-15)17(3)23-20(27)14-25-7-9-26(10-8-25)18-12-21(28)24(4)22-13-18/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,23,27)/t17-/m0/s1
InChIKeyLWJPIHXXWBRUFU-KRWDZBQOSA-N
XLogP1.40
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one
CID 155818522
5-bromo-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472116
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138472351
4-Chloro-5-[4-[(2,6-dimethylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483587
4-Chloro-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483781
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-propan-2-yl-1H-pyridazin-6-one
CID 138472065
5-cyclopropyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483659
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
4-Methyl-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138472270
4-Chloro-5-[4-[(4-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazinone
CID 138483832
US10239861, Example 7
CID 52676630
US10239861, Example 8
CID 52676632

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide (CID 124753373) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide is Cc1ccc(C)c([C@H](C)NC(=O)CN2CCN(c3cnn(C)c(=O)c3)CC2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide?
The InChIKey is LWJPIHXXWBRUFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-5-6-16(2)19(11-15)17(3)23-20(27)14-25-7-9-26(10-8-25)18-12-21(28)24(4)22-13-18/h5-6,11-13,17H,7-10,14H2,1-4H3,(H,23,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide has a molecular weight of 383.50 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 124753373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).