N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide

C20H22N4O2S — CID 2981146

IUPACN-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESCc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c1
InChIInChI=1S/C20H22N4O2S/c1-14-6-5-9-16(12-14)22-18(25)13-17-19(26)21-10-11-24(17)20(27)23-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3,(H,21,26)(H,22,25)(H,23,27)
InChIKeyGMDZMIXGHXJMPN-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.52
Rot. Bonds4

About N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide

N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (PubChem CID 2981146) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
PubChem CID2981146
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
SMILESCc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c1
InChIInChI=1S/C20H22N4O2S/c1-14-6-5-9-16(12-14)22-18(25)13-17-19(26)21-10-11-24(17)20(27)23-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3,(H,21,26)(H,22,25)(H,23,27)
InChIKeyGMDZMIXGHXJMPN-UHFFFAOYSA-N
XLogP2.52
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628875
2-[(2S)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628872
(2R)-N-(3-chlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 40769227
2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 97033684
N-(3-methylphenyl)-2-[(2S)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 41002644
N-(3-methylphenyl)-2-[(2S)-3-oxothiomorpholin-2-yl]acetamide
CID 2040113
2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
CID 2981650
2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 16653918
ethyl (3R)-1-[2-[(2R)-2-(2-anilino-2-oxoethyl)-3-oxopiperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 124833202
2-[(2R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 51625364
ethyl 1-[2-[(2R)-2-(2-anilino-2-oxoethyl)-3-oxopiperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 41130879
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide (CID 2981146) is N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is Cc1cccc(NC(=O)CC2C(=O)NCCN2C(=S)Nc2ccccc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
The InChIKey is GMDZMIXGHXJMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14-6-5-9-16(12-14)22-18(25)13-17-19(26)21-10-11-24(17)20(27)23-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3,(H,21,26)(H,22,25)(H,23,27).
What are the key properties of N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide?
N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 2981146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).