[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C24H21FN4O5S2 — CID 97353973

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 97353973) has the molecular formula C24H21FN4O5S2 and a molecular weight of 528.59 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• PubChem CID: 97353973
• Molecular Formula: C24H21FN4O5S2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.09
• IUPAC Name: [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• SMILES: O=C(COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C24H21FN4O5S2/c25-17-9-7-15(8-10-17)19-14-35-24(26-19)27-21(30)13-34-23(31)16-4-3-11-29(12-16)22-18-5-1-2-6-20(18)36(32,33)28-22/h1-2,5-10,14,16H,3-4,11-13H2,(H,26,27,30)/t16-/m0/s1
• InChIKey: MAVSOTRMVPMGCN-INIZCTEOSA-N
• XLogP: 3.29
• TPSA: 118.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 97353973) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is O=C(COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)Nc1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

The InChIKey is MAVSOTRMVPMGCN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21FN4O5S2/c25-17-9-7-15(8-10-17)19-14-35-24(26-19)27-21(30)13-34-23(31)16-4-3-11-29(12-16)22-18-5-1-2-6-20(18)36(32,33)28-22/h1-2,5-10,14,16H,3-4,11-13H2,(H,26,27,30)/t16-/m0/s1.

What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 97353973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).