4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid

C23H25FN2O4S2 — CID 122444178

IUPAC4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(c2ccc3nc(-c4ccc(S(C)(=O)=O)cc4F)sc3c2)CCN1C(=O)O
InChIInChI=1S/C23H25FN2O4S2/c1-13(2)20-10-15(8-9-26(20)23(27)28)14-4-7-19-21(11-14)31-22(25-19)17-6-5-16(12-18(17)24)32(3,29)30/h4-7,11-13,15,20H,8-10H2,1-3H3,(H,27,28)
InChIKeyPEGVPVZMLXYADT-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.39
Rot. Bonds4

About 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 122444178) has the molecular formula C23H25FN2O4S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID122444178
Molecular FormulaC23H25FN2O4S2
Molecular Weight476.60 g/mol
Exact Mass476.12
IUPAC Name4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(c2ccc3nc(-c4ccc(S(C)(=O)=O)cc4F)sc3c2)CCN1C(=O)O
InChIInChI=1S/C23H25FN2O4S2/c1-13(2)20-10-15(8-9-26(20)23(27)28)14-4-7-19-21(11-14)31-22(25-19)17-6-5-16(12-18(17)24)32(3,29)30/h4-7,11-13,15,20H,8-10H2,1-3H3,(H,27,28)
InChIKeyPEGVPVZMLXYADT-UHFFFAOYSA-N
XLogP5.39
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 122444178) is 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(c2ccc3nc(-c4ccc(S(C)(=O)=O)cc4F)sc3c2)CCN1C(=O)O.
What is the InChIKey of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is PEGVPVZMLXYADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S2/c1-13(2)20-10-15(8-9-26(20)23(27)28)14-4-7-19-21(11-14)31-22(25-19)17-6-5-16(12-18(17)24)32(3,29)30/h4-7,11-13,15,20H,8-10H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 476.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-4-methylsulfonylphenyl)-1,3-benzothiazol-6-yl]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 122444178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).