1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one

C21H23N5O3 — CID 146070019

IUPAC1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
SMILESCc1noc(CC2C(=O)N(Cc3ccccc3)CCN2C(=O)c2cccn2C)n1
InChIInChI=1S/C21H23N5O3/c1-15-22-19(29-23-15)13-18-20(27)25(14-16-7-4-3-5-8-16)11-12-26(18)21(28)17-9-6-10-24(17)2/h3-10,18H,11-14H2,1-2H3
InChIKeyNALNLVOUTZNYBQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.81
Rot. Bonds5

About 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one

1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one (PubChem CID 146070019) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
PubChem CID146070019
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
SMILESCc1noc(CC2C(=O)N(Cc3ccccc3)CCN2C(=O)c2cccn2C)n1
InChIInChI=1S/C21H23N5O3/c1-15-22-19(29-23-15)13-18-20(27)25(14-16-7-4-3-5-8-16)11-12-26(18)21(28)17-9-6-10-24(17)2/h3-10,18H,11-14H2,1-2H3
InChIKeyNALNLVOUTZNYBQ-UHFFFAOYSA-N
XLogP1.81
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-oxo-N-propylpiperazine-1-carboxamide
CID 146070879
1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(4-methylphenyl)acetyl]piperazin-2-one
CID 146069975
1-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 146070910
1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyridin-3-ylsulfonylpiperazin-2-one
CID 146070891
[(4aR,7aS)-1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 70755103
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124856033
4-(1,5-dimethylpyrazole-3-carbonyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 146069822
(3S)-1-benzyl-3-(2-methylsulfanylethyl)-4-(6-nitronaphthalene-1-carbonyl)piperazin-2-one
CID 67601132
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-benzyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70756757
(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95812111

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one?
The IUPAC name of 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one (CID 146070019) is 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one?
The canonical SMILES for 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one is Cc1noc(CC2C(=O)N(Cc3ccccc3)CCN2C(=O)c2cccn2C)n1.
What is the InChIKey of 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one?
The InChIKey is NALNLVOUTZNYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-22-19(29-23-15)13-18-20(27)25(14-16-7-4-3-5-8-16)11-12-26(18)21(28)17-9-6-10-24(17)2/h3-10,18H,11-14H2,1-2H3.
What are the key properties of 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one?
1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one has a molecular weight of 393.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 146070019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).