2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid

C18H22ClN3O2S — CID 122042923

IUPAC2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2cnc(-c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-21(12-17(23)24)15-6-8-22(9-7-15)11-16-10-20-18(25-16)13-2-4-14(19)5-3-13/h2-5,10,15H,6-9,11-12H2,1H3,(H,23,24)
InChIKeyZMDIIGLANUWVKJ-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.44
Rot. Bonds6

About 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid

2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 122042923) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID122042923
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCN(Cc2cnc(-c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-21(12-17(23)24)15-6-8-22(9-7-15)11-16-10-20-18(25-16)13-2-4-14(19)5-3-13/h2-5,10,15H,6-9,11-12H2,1H3,(H,23,24)
InChIKeyZMDIIGLANUWVKJ-UHFFFAOYSA-N
XLogP3.44
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042922
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043660
2-[ethyl-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043094
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[methyl-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042939
2-[[1-[(4-iodophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042871
methyl-[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]carbamic acid
CID 66989505
2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043546
2-[methyl-[1-[[5-(4-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042886
2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043097
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid (CID 122042923) is 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCN(Cc2cnc(-c3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is ZMDIIGLANUWVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-21(12-17(23)24)15-6-8-22(9-7-15)11-16-10-20-18(25-16)13-2-4-14(19)5-3-13/h2-5,10,15H,6-9,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 379.91 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122042923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).