2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid

C18H22N2O3S — CID 167791758

IUPAC2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESCOc1ncc(CN2CCC(Cc3ccccc3C(=O)O)CC2)s1
InChIInChI=1S/C18H22N2O3S/c1-23-18-19-11-15(24-18)12-20-8-6-13(7-9-20)10-14-4-2-3-5-16(14)17(21)22/h2-5,11,13H,6-10,12H2,1H3,(H,21,22)
InChIKeyAZRFJIGFDLLCEN-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.30
Rot. Bonds6

About 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid

2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 167791758) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID167791758
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESCOc1ncc(CN2CCC(Cc3ccccc3C(=O)O)CC2)s1
InChIInChI=1S/C18H22N2O3S/c1-23-18-19-11-15(24-18)12-20-8-6-13(7-9-20)10-14-4-2-3-5-16(14)17(21)22/h2-5,11,13H,6-10,12H2,1H3,(H,21,22)
InChIKeyAZRFJIGFDLLCEN-UHFFFAOYSA-N
XLogP3.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid (CID 167791758) is 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid is COc1ncc(CN2CCC(Cc3ccccc3C(=O)O)CC2)s1.
What is the InChIKey of 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is AZRFJIGFDLLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-18-19-11-15(24-18)12-20-8-6-13(7-9-20)10-14-4-2-3-5-16(14)17(21)22/h2-5,11,13H,6-10,12H2,1H3,(H,21,22).
What are the key properties of 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 167791758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).