4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid

C12H16N2O4S — CID 118142550

IUPAC4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCOc1cc(C(=O)O)sc1CN1CCN(C)C(=O)C1
InChIInChI=1S/C12H16N2O4S/c1-13-3-4-14(7-11(13)15)6-10-8(18-2)5-9(19-10)12(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyTXOUVWJUWSFAHA-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.73
Rot. Bonds4

About 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid

4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 118142550) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID118142550
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCOc1cc(C(=O)O)sc1CN1CCN(C)C(=O)C1
InChIInChI=1S/C12H16N2O4S/c1-13-3-4-14(7-11(13)15)6-10-8(18-2)5-9(19-10)12(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyTXOUVWJUWSFAHA-UHFFFAOYSA-N
XLogP0.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
CID 55263568
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77052022
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64694097
4,5-dimethoxythiophene-2-carboxylic acid
CID 69334026
4-[(5-bromothiophen-2-yl)methyl]-1-methylpiperazin-2-one
CID 64694976
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 102889608
5-[(4-methyl-3-oxopiperazin-1-yl)methyl]furan-3-carbohydrazide
CID 64696021

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid (CID 118142550) is 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid is COc1cc(C(=O)O)sc1CN1CCN(C)C(=O)C1.
What is the InChIKey of 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is TXOUVWJUWSFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13-3-4-14(7-11(13)15)6-10-8(18-2)5-9(19-10)12(16)17/h5H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118142550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).