methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate

C26H33N5O7S2 — CID 91389955

About methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate

methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 91389955) has the molecular formula C26H33N5O7S2 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 91389955
• Molecular Formula: C26H33N5O7S2
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.18
• IUPAC Name: methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
• SMILES: COC(=O)N1CCCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
• InChI: InChI=1S/C26H33N5O7S2/c1-36-26(33)31-11-2-10-30(12-13-31)16-20-15-27-25(39-20)28-24(32)23(29-38-19-9-14-37-17-19)18-3-5-21(6-4-18)40(34,35)22-7-8-22/h3-6,15,19,22H,2,7-14,16-17H2,1H3,(H,27,28,32)/t19-/m1/s1
• InChIKey: ONKXUKOMPDSMLI-LJQANCHMSA-N
• XLogP: 2.50
• TPSA: 139.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate (CID 91389955) is methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(Cc2cnc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1.

What is the InChIKey of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?

The InChIKey is ONKXUKOMPDSMLI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33N5O7S2/c1-36-26(33)31-11-2-10-30(12-13-31)16-20-15-27-25(39-20)28-24(32)23(29-38-19-9-14-37-17-19)18-3-5-21(6-4-18)40(34,35)22-7-8-22/h3-6,15,19,22H,2,7-14,16-17H2,1H3,(H,27,28,32)/t19-/m1/s1.

What are the key properties of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?

methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91389955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).