1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid

C24H27ClN4O5S2 — CID 23130856

IUPAC1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid
SMILESC/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C(C(=O)O)C2)n1C
InChIInChI=1S/C24H27ClN4O5S2/c1-26-24-27(2)19(15-35-24)13-28-8-9-29(21(14-28)23(31)32)22(30)7-10-36(33,34)20-6-4-16-11-18(25)5-3-17(16)12-20/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3,(H,31,32)/b26-24-
InChIKeyFJUTUHHKSLTVJF-LCUIJRPUSA-N
MW551.09 g/mol
LogP2.39
Rot. Bonds7

About 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid

1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid (PubChem CID 23130856) has the molecular formula C24H27ClN4O5S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid
PubChem CID23130856
Molecular FormulaC24H27ClN4O5S2
Molecular Weight551.09 g/mol
Exact Mass550.11
IUPAC Name1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid
SMILESC/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C(C(=O)O)C2)n1C
InChIInChI=1S/C24H27ClN4O5S2/c1-26-24-27(2)19(15-35-24)13-28-8-9-29(21(14-28)23(31)32)22(30)7-10-36(33,34)20-6-4-16-11-18(25)5-3-17(16)12-20/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3,(H,31,32)/b26-24-
InChIKeyFJUTUHHKSLTVJF-LCUIJRPUSA-N
XLogP2.39
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.09
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid (CID 23130856) is 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid is C/N=c1\scc(CN2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C(C(=O)O)C2)n1C.
What is the InChIKey of 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid?
The InChIKey is FJUTUHHKSLTVJF-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H27ClN4O5S2/c1-26-24-27(2)19(15-35-24)13-28-8-9-29(21(14-28)23(31)32)22(30)7-10-36(33,34)20-6-4-16-11-18(25)5-3-17(16)12-20/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3,(H,31,32)/b26-24-.
What are the key properties of 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid?
1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid has a molecular weight of 551.09 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 23130856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).