(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide

C17H25N3O4S — CID 97435864

IUPAC(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(C)CCN1C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H25N3O4S/c1-4-5-6-15-16(21)19(2)11-12-20(15)17(22)18-13-7-9-14(10-8-13)25(3,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyBMDZWNADEFSBKE-HNNXBMFYSA-N
MW367.47 g/mol
LogP1.95
Rot. Bonds5

About (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide

(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 97435864) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide
PubChem CID97435864
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(C)CCN1C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H25N3O4S/c1-4-5-6-15-16(21)19(2)11-12-20(15)17(22)18-13-7-9-14(10-8-13)25(3,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyBMDZWNADEFSBKE-HNNXBMFYSA-N
XLogP1.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2S)-2-butyl-4-methyl-3-oxopiperazine-1-carbonyl]-4-chlorophenyl]acetamide
CID 95122588
2-butyl-N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxopiperazine-1-carboxamide
CID 70737300
(2R)-2-butyl-N-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-methyl-3-oxopiperazine-1-carboxamide
CID 125174632
4-(2-anilinopyrimidine-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70778714
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
2-cyclopentyl-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 71939005
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
3-butyl-1-methyl-4-(6-methyl-4-oxopyran-2-carbonyl)piperazin-2-one
CID 90647875
(2R)-1-N-(4-methylsulfonylphenyl)pyrrolidine-1,2-dicarboxamide
CID 118772011
3-butyl-4-[4-(2-methoxyphenyl)benzoyl]-1-methylpiperazin-2-one
CID 131897843
2-(4-ethoxyphenyl)-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 86987525
N-[4-(butylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
CID 2991195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide (CID 97435864) is (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide is CCCC[C@H]1C(=O)N(C)CCN1C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is BMDZWNADEFSBKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-4-5-6-15-16(21)19(2)11-12-20(15)17(22)18-13-7-9-14(10-8-13)25(3,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide?
(2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-4-methyl-N-(4-methylsulfonylphenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 97435864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).