5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid

C17H18N2O3S — CID 154743058

IUPAC5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1cccc(C2C(=O)NCCN2Cc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C17H18N2O3S/c1-11-3-2-4-12(9-11)15-16(20)18-7-8-19(15)10-13-5-6-14(23-13)17(21)22/h2-6,9,15H,7-8,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyRMXGNGVQMNAFRB-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.43
Rot. Bonds4

About 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 154743058) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID154743058
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1cccc(C2C(=O)NCCN2Cc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C17H18N2O3S/c1-11-3-2-4-12(9-11)15-16(20)18-7-8-19(15)10-13-5-6-14(23-13)17(21)22/h2-6,9,15H,7-8,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyRMXGNGVQMNAFRB-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-ethylthiophen-2-yl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657636
3-(3-methylphenyl)-4-(morpholine-4-carbonyl)piperazin-2-one
CID 110657586
(3R)-3-(3-fluorophenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-2-one
CID 125170348
3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one
CID 110657603
4-[(7-methyl-2-oxochromen-4-yl)methyl]-3-phenylpiperazin-2-one
CID 122137341
2-[2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110657548
N,N-dimethyl-4-[2-(3-methylphenyl)-3-oxopiperazine-1-carbonyl]benzenesulfonamide
CID 110657549
3-(3-methylphenyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-2-one
CID 110657643
4-(3-chloro-4-methylphenyl)sulfonyl-3-(3-methylphenyl)piperazin-2-one
CID 110657640
ethyl 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2996935
methyl (2R)-5-methyl-2-[[(2S)-3-oxo-2-phenylpiperazin-1-yl]methyl]-2,3-dihydrofuran-4-carboxylate
CID 125137287
2-[2-(3-methylphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
CID 110657677

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 154743058) is 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1cccc(C2C(=O)NCCN2Cc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is RMXGNGVQMNAFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-3-2-4-12(9-11)15-16(20)18-7-8-19(15)10-13-5-6-14(23-13)17(21)22/h2-6,9,15H,7-8,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 154743058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).