(2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C26H31F2N5O5S2 — CID 87419551

About (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

(2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 87419551) has the molecular formula C26H31F2N5O5S2 and a molecular weight of 595.69 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 87419551
• Molecular Formula: C26H31F2N5O5S2
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.17
• IUPAC Name: (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CC1CN(Cc2cnc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)C4CC4)cc3)s2)CCN1C(=O)C(F)F
• InChI: InChI=1S/C26H31F2N5O5S2/c1-16-13-32(9-10-33(16)25(35)23(27)28)14-19-12-29-26(39-19)30-24(34)22(31-38-18-8-11-37-15-18)17-2-4-20(5-3-17)40(36)21-6-7-21/h2-5,12,16,18,21,23H,6-11,13-15H2,1H3,(H,29,30,34)/b31-22+/t16?,18-,40?/m1/s1
• InChIKey: OXYDTVZICVZYEE-UHASIMFDSA-N
• XLogP: 2.86
• TPSA: 113.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 87419551) is (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CC1CN(Cc2cnc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(S(=O)C4CC4)cc3)s2)CCN1C(=O)C(F)F.

What is the InChIKey of (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is OXYDTVZICVZYEE-UHASIMFDSA-N. The full InChI is InChI=1S/C26H31F2N5O5S2/c1-16-13-32(9-10-33(16)25(35)23(27)28)14-19-12-29-26(39-19)30-24(34)22(31-38-18-8-11-37-15-18)17-2-4-20(5-3-17)40(36)21-6-7-21/h2-5,12,16,18,21,23H,6-11,13-15H2,1H3,(H,29,30,34)/b31-22+/t16?,18-,40?/m1/s1.

What are the key properties of (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

(2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 595.69 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(4-cyclopropylsulfinylphenyl)-N-[5-[[4-(2,2-difluoroacetyl)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 87419551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).