S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride

C24H28ClFN2O2S2 — CID 87566630

About S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride (PubChem CID 87566630) has the molecular formula C24H28ClFN2O2S2 and a molecular weight of 495.09 g/mol. Its IUPAC name is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride.

Molecular Properties

• Compound Name: S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride
• PubChem CID: 87566630
• Molecular Formula: C24H28ClFN2O2S2
• Molecular Weight: 495.09 g/mol
• Exact Mass: 494.13
• IUPAC Name: S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride
• SMILES: CC(C)C(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1ccsn1.Cl
• InChI: InChI=1S/C24H27FN2O2S2.ClH/c1-15(2)24(29)31-21-9-11-27(14-17(21)13-18-10-12-30-26-18)22(23(28)16-7-8-16)19-5-3-4-6-20(19)25;/h3-6,10,12-13,15-16,21-22H,7-9,11,14H2,1-2H3;1H/b17-13+
• InChIKey: CBGWFUKTXPWUCT-IWSIBTJSSA-N
• XLogP: 5.80
• TPSA: 50.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.09
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride?

The IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride (CID 87566630) is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride.

What is the SMILES notation for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride?

The canonical SMILES for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride is CC(C)C(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1ccsn1.Cl.

What is the InChIKey of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride?

The InChIKey is CBGWFUKTXPWUCT-IWSIBTJSSA-N. The full InChI is InChI=1S/C24H27FN2O2S2.ClH/c1-15(2)24(29)31-21-9-11-27(14-17(21)13-18-10-12-30-26-18)22(23(28)16-7-8-16)19-5-3-4-6-20(19)25;/h3-6,10,12-13,15-16,21-22H,7-9,11,14H2,1-2H3;1H/b17-13+;.

What are the key properties of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride?

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride has a molecular weight of 495.09 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2-thiazol-3-ylmethylidene)piperidin-4-yl] 2-methylpropanethioate;hydrochloride is sourced from PubChem (CID 87566630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).