tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate

C24H30FN5O7S2 — CID 91268223

About tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 91268223) has the molecular formula C24H30FN5O7S2 and a molecular weight of 583.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 91268223
• Molecular Formula: C24H30FN5O7S2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.16
• IUPAC Name: tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CC1
• InChI: InChI=1S/C24H30FN5O7S2/c1-24(2,3)36-23(32)29-9-11-30(12-10-29)39(33,34)18-6-4-16(5-7-18)20(28-37-17-8-13-35-15-17)21(31)27-22-26-14-19(25)38-22/h4-7,14,17H,8-13,15H2,1-3H3,(H,26,27,31)/t17-/m1/s1
• InChIKey: YOCKKDOLBLMYJW-QGZVFWFLSA-N
• XLogP: 2.67
• TPSA: 139.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 91268223) is tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate?

The InChIKey is YOCKKDOLBLMYJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30FN5O7S2/c1-24(2,3)36-23(32)29-9-11-30(12-10-29)39(33,34)18-6-4-16(5-7-18)20(28-37-17-8-13-35-15-17)21(31)27-22-26-14-19(25)38-22/h4-7,14,17H,8-13,15H2,1-3H3,(H,26,27,31)/t17-/m1/s1.

What are the key properties of tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate?

tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 583.66 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 91268223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).