2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

C17H21N3O3S — CID 154868876

IUPAC2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cncc(CN2CCCC(c3nc(C(=O)O)cs3)C2)c1C
InChIInChI=1S/C17H21N3O3S/c1-11-13(6-18-7-15(11)23-2)9-20-5-3-4-12(8-20)16-19-14(10-24-16)17(21)22/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,21,22)
InChIKeyQSKSQHYTEGUWOT-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.93
Rot. Bonds5

About 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 154868876) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID154868876
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cncc(CN2CCCC(c3nc(C(=O)O)cs3)C2)c1C
InChIInChI=1S/C17H21N3O3S/c1-11-13(6-18-7-15(11)23-2)9-20-5-3-4-12(8-20)16-19-14(10-24-16)17(21)22/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,21,22)
InChIKeyQSKSQHYTEGUWOT-UHFFFAOYSA-N
XLogP2.93
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 154868876) is 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is COc1cncc(CN2CCCC(c3nc(C(=O)O)cs3)C2)c1C.
What is the InChIKey of 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QSKSQHYTEGUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-13(6-18-7-15(11)23-2)9-20-5-3-4-12(8-20)16-19-14(10-24-16)17(21)22/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 154868876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).