S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride

C23H29Cl2FN4O2S2 — CID 23139215

About S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride (PubChem CID 23139215) has the molecular formula C23H29Cl2FN4O2S2 and a molecular weight of 547.55 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride.

Molecular Properties

• Compound Name: S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride
• PubChem CID: 23139215
• Molecular Formula: C23H29Cl2FN4O2S2
• Molecular Weight: 547.55 g/mol
• Exact Mass: 546.11
• IUPAC Name: S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride
• SMILES: CN(C)CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1csnn1.Cl.Cl
• InChI: InChI=1S/C23H27FN4O2S2.2ClH/c1-27(2)13-21(29)32-20-9-10-28(12-16(20)11-17-14-31-26-25-17)22(23(30)15-7-8-15)18-5-3-4-6-19(18)24;;/h3-6,11,14-15,20,22H,7-10,12-13H2,1-2H3;2*1H/b16-11-
• InChIKey: DZHNRIVSVYLADA-BAJNHPLUSA-N
• XLogP: 4.52
• TPSA: 66.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride?

The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride (CID 23139215) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride.

What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride?

The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride is CN(C)CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/c1csnn1.Cl.Cl.

What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride?

The InChIKey is DZHNRIVSVYLADA-BAJNHPLUSA-N. The full InChI is InChI=1S/C23H27FN4O2S2.2ClH/c1-27(2)13-21(29)32-20-9-10-28(12-16(20)11-17-14-31-26-25-17)22(23(30)15-7-8-15)18-5-3-4-6-19(18)24;;/h3-6,11,14-15,20,22H,7-10,12-13H2,1-2H3;2*1H/b16-11-;;.

What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride?

S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride has a molecular weight of 547.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl] 2-(dimethylamino)ethanethioate;dihydrochloride is sourced from PubChem (CID 23139215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).