N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide

C27H36N6O5S2 — CID 90895568

About N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 90895568) has the molecular formula C27H36N6O5S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide.

Molecular Properties

• Compound Name: N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
• PubChem CID: 90895568
• Molecular Formula: C27H36N6O5S2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.22
• IUPAC Name: N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide
• SMILES: CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NN3CCCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@@H]1C
• InChI: InChI=1S/C27H36N6O5S2/c1-19-16-31(12-13-33(19)20(2)34)17-22-15-28-27(39-22)29-26(35)25(30-32-10-3-4-11-32)21-5-7-23(8-6-21)40(36,37)24-9-14-38-18-24/h5-8,15,19,24H,3-4,9-14,16-18H2,1-2H3,(H,28,29,35)/t19-,24-/m0/s1
• InChIKey: KGFGNPVCKHGYAL-CYFREDJKSA-N
• XLogP: 2.20
• TPSA: 124.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The IUPAC name of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide (CID 90895568) is N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide.

What is the SMILES notation for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The canonical SMILES for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide is CC(=O)N1CCN(Cc2cnc(NC(=O)C(=NN3CCCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@@H]1C.

What is the InChIKey of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

The InChIKey is KGFGNPVCKHGYAL-CYFREDJKSA-N. The full InChI is InChI=1S/C27H36N6O5S2/c1-19-16-31(12-13-33(19)20(2)34)17-22-15-28-27(39-22)29-26(35)25(30-32-10-3-4-11-32)21-5-7-23(8-6-21)40(36,37)24-9-14-38-18-24/h5-8,15,19,24H,3-4,9-14,16-18H2,1-2H3,(H,28,29,35)/t19-,24-/m0/s1.

What are the key properties of N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide?

N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 588.76 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 90895568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).