2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C24H31N5O5S2 — CID 91463326

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91463326) has the molecular formula C24H31N5O5S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91463326
• Molecular Formula: C24H31N5O5S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: O=C(Nc1ncc(CN2CCCNCC2)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
• InChI: InChI=1S/C24H31N5O5S2/c30-23(27-24-26-14-19(35-24)15-29-11-1-9-25-10-12-29)22(28-34-18-8-13-33-16-18)17-2-4-20(5-3-17)36(31,32)21-6-7-21/h2-5,14,18,21,25H,1,6-13,15-16H2,(H,26,27,30)/t18-/m1/s1
• InChIKey: ZCOZLOSLCFSTGS-GOSISDBHSA-N
• XLogP: 2.02
• TPSA: 122.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91463326) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is O=C(Nc1ncc(CN2CCCNCC2)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is ZCOZLOSLCFSTGS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N5O5S2/c30-23(27-24-26-14-19(35-24)15-29-11-1-9-25-10-12-29)22(28-34-18-8-13-33-16-18)17-2-4-20(5-3-17)36(31,32)21-6-7-21/h2-5,14,18,21,25H,1,6-13,15-16H2,(H,26,27,30)/t18-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 533.68 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91463326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).