(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

C18H19ClN2O4S — CID 119174265

About (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 119174265) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
• PubChem CID: 119174265
• Molecular Formula: C18H19ClN2O4S
• Molecular Weight: 394.88 g/mol
• Exact Mass: 394.08
• IUPAC Name: (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)C1
• InChI: InChI=1S/C18H19ClN2O4S/c19-13-3-5-15(6-4-13)25-10-16-20-14(11-26-16)8-17(22)21-7-1-2-12(9-21)18(23)24/h3-6,11-12H,1-2,7-10H2,(H,23,24)/t12-/m0/s1
• InChIKey: YSMYOULYJYCBFD-LBPRGKRZSA-N
• XLogP: 3.24
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.88
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (CID 119174265) is (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)C1.

What is the InChIKey of (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?

The InChIKey is YSMYOULYJYCBFD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-13-3-5-15(6-4-13)25-10-16-20-14(11-26-16)8-17(22)21-7-1-2-12(9-21)18(23)24/h3-6,11-12H,1-2,7-10H2,(H,23,24)/t12-/m0/s1.

What are the key properties of (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?

(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 394.88 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119174265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).