2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid

C17H17N3O3S — CID 118738930

IUPAC2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCC1CCN(c2ccc3c(-c4ncc(C(=O)O)s4)noc3c2)CC1
InChIInChI=1S/C17H17N3O3S/c1-10-4-6-20(7-5-10)11-2-3-12-13(8-11)23-19-15(12)16-18-9-14(24-16)17(21)22/h2-3,8-10H,4-7H2,1H3,(H,21,22)
InChIKeyOOAZUSZAJAAZQN-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.89
Rot. Bonds3

About 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid

2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 118738930) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID118738930
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCC1CCN(c2ccc3c(-c4ncc(C(=O)O)s4)noc3c2)CC1
InChIInChI=1S/C17H17N3O3S/c1-10-4-6-20(7-5-10)11-2-3-12-13(8-11)23-19-15(12)16-18-9-14(24-16)17(21)22/h2-3,8-10H,4-7H2,1H3,(H,21,22)
InChIKeyOOAZUSZAJAAZQN-UHFFFAOYSA-N
XLogP3.89
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid (CID 118738930) is 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid is CC1CCN(c2ccc3c(-c4ncc(C(=O)O)s4)noc3c2)CC1.
What is the InChIKey of 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OOAZUSZAJAAZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-4-6-20(7-5-10)11-2-3-12-13(8-11)23-19-15(12)16-18-9-14(24-16)17(21)22/h2-3,8-10H,4-7H2,1H3,(H,21,22).
What are the key properties of 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid?
2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118738930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).