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

C13H18N2O4S2 — CID 136571997

IUPAC2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCN(S(=O)(=O)C3CC3)CC2)s1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)11-8-14-12(20-11)7-9-3-5-15(6-4-9)21(18,19)10-1-2-10/h8-10H,1-7H2,(H,16,17)
InChIKeyGBNBXVSHRJBSQA-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.59
Rot. Bonds5

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

2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 136571997) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID136571997
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCN(S(=O)(=O)C3CC3)CC2)s1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)11-8-14-12(20-11)7-9-3-5-15(6-4-9)21(18,19)10-1-2-10/h8-10H,1-7H2,(H,16,17)
InChIKeyGBNBXVSHRJBSQA-UHFFFAOYSA-N
XLogP1.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid (CID 136571997) is 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CC2CCN(S(=O)(=O)C3CC3)CC2)s1.
What is the InChIKey of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GBNBXVSHRJBSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-13(17)11-8-14-12(20-11)7-9-3-5-15(6-4-9)21(18,19)10-1-2-10/h8-10H,1-7H2,(H,16,17).
What are the key properties of 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 136571997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).