2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride

C17H24Cl3N5O2S — CID 131719884

IUPAC2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.NN=Cc1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C17H21N5O2S.3ClH/c18-19-9-12-1-3-13(4-2-12)15-11-25-17(21-15)20-14-5-7-22(8-6-14)10-16(23)24;;;/h1-4,9,11,14H,5-8,10,18H2,(H,20,21)(H,23,24);3*1H
InChIKeyVXSMFPXNDOYDID-UHFFFAOYSA-N
MW468.84 g/mol
LogP3.33
Rot. Bonds6

About 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride

2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride (PubChem CID 131719884) has the molecular formula C17H24Cl3N5O2S and a molecular weight of 468.84 g/mol. Its IUPAC name is 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride
PubChem CID131719884
Molecular FormulaC17H24Cl3N5O2S
Molecular Weight468.84 g/mol
Exact Mass467.07
IUPAC Name2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride
SMILESCl.Cl.Cl.NN=Cc1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIInChI=1S/C17H21N5O2S.3ClH/c18-19-9-12-1-3-13(4-2-12)15-11-25-17(21-15)20-14-5-7-22(8-6-14)10-16(23)24;;;/h1-4,9,11,14H,5-8,10,18H2,(H,20,21)(H,23,24);3*1H
InChIKeyVXSMFPXNDOYDID-UHFFFAOYSA-N
XLogP3.33
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride 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

2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetamide
CID 71921232
ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate
CID 10573958
ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
CID 19970302
4-(4-fluorophenyl)-N-(1-prop-2-enylpiperidin-4-yl)-1,3-thiazol-2-amine
CID 133372461
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 134812941
ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 47037417
3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid
CID 70281120
2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168576884
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
2-morpholin-4-yl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 110444257
1-[5-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-3,3-dimethylbutan-1-one
CID 1450967
N-cyclopropyl-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
CID 62956991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride?
The IUPAC name of 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride (CID 131719884) is 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride.
What is the SMILES notation for 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride?
The canonical SMILES for 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride is Cl.Cl.Cl.NN=Cc1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride?
The InChIKey is VXSMFPXNDOYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S.3ClH/c18-19-9-12-1-3-13(4-2-12)15-11-25-17(21-15)20-14-5-7-22(8-6-14)10-16(23)24;;;/h1-4,9,11,14H,5-8,10,18H2,(H,20,21)(H,23,24);3*1H.
What are the key properties of 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride?
2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride has a molecular weight of 468.84 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-methanehydrazonoylphenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetic acid;trihydrochloride is sourced from PubChem (CID 131719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).