(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid

C17H22N2O5S3 — CID 135111095

About (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid

(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid (PubChem CID 135111095) has the molecular formula C17H22N2O5S3 and a molecular weight of 430.57 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid
• PubChem CID: 135111095
• Molecular Formula: C17H22N2O5S3
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.07
• IUPAC Name: (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid
• SMILES: CCC[C@]1(C(=O)O)CN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC[C@H]1O
• InChI: InChI=1S/C17H22N2O5S3/c1-3-7-17(16(21)22)10-19(8-6-14(17)20)27(23,24)15-5-4-13(26-15)12-9-25-11(2)18-12/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H,21,22)/t14-,17+/m1/s1
• InChIKey: ZLOYDKCJEAWJQR-PBHICJAKSA-N
• XLogP: 2.81
• TPSA: 107.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid (CID 135111095) is (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid is CCC[C@]1(C(=O)O)CN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC[C@H]1O.

What is the InChIKey of (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid?

The InChIKey is ZLOYDKCJEAWJQR-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22N2O5S3/c1-3-7-17(16(21)22)10-19(8-6-14(17)20)27(23,24)15-5-4-13(26-15)12-9-25-11(2)18-12/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H,21,22)/t14-,17+/m1/s1.

What are the key properties of (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid?

(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid has a molecular weight of 430.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135111095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).