2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

C18H18N2O3S — CID 146144711

IUPAC2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CCCN(Cc3coc4ccccc34)C2)n1
InChIInChI=1S/C18H18N2O3S/c21-18(22)15-11-24-17(19-15)12-4-3-7-20(8-12)9-13-10-23-16-6-2-1-5-14(13)16/h1-2,5-6,10-12H,3-4,7-9H2,(H,21,22)
InChIKeyFNAPRCLCBMIZBB-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 146144711) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID146144711
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CCCN(Cc3coc4ccccc34)C2)n1
InChIInChI=1S/C18H18N2O3S/c21-18(22)15-11-24-17(19-15)12-4-3-7-20(8-12)9-13-10-23-16-6-2-1-5-14(13)16/h1-2,5-6,10-12H,3-4,7-9H2,(H,21,22)
InChIKeyFNAPRCLCBMIZBB-UHFFFAOYSA-N
XLogP3.97
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(5-methoxy-4-methyl-3-pyridinyl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 154868876
2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 80703690
2-[1-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 166267754
2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 80702676
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
2-[1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126833568
N-[[(3S)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-thiazole-4-carboxamide
CID 11225691
3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 164642848
2-[(3S)-1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129323592
3-[[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028920
2-(1-benzofuran-3-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276986
2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 167924124

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 146144711) is 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2CCCN(Cc3coc4ccccc34)C2)n1.
What is the InChIKey of 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FNAPRCLCBMIZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18(22)15-11-24-17(19-15)12-4-3-7-20(8-12)9-13-10-23-16-6-2-1-5-14(13)16/h1-2,5-6,10-12H,3-4,7-9H2,(H,21,22).
What are the key properties of 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 146144711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).