(4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid

C27H43BFN5O4S — CID 162049476

About (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid

(4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid (PubChem CID 162049476) has the molecular formula C27H43BFN5O4S and a molecular weight of 563.55 g/mol. Its IUPAC name is (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid.

Molecular Properties

• Compound Name: (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid
• PubChem CID: 162049476
• Molecular Formula: C27H43BFN5O4S
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.31
• IUPAC Name: (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid
• SMILES: C.C.C/N=C1/CC2(CCN(C(=O)C3(F)CCNCC3)CC2)Oc2ccsc21.COc1ccnc(NB(C)O)c1
• InChI: InChI=1S/C18H24FN3O2S.C7H11BN2O2.2CH4/c1-20-13-12-17(24-14-2-11-25-15(13)14)5-9-22(10-6-17)16(23)18(19)3-7-21-8-4-18;1-8(11)10-7-5-6(12-2)3-4-9-7;;/h2,11,21H,3-10,12H2,1H3;3-5,11H,1-2H3,(H,9,10);2*1H4/b20-13-
• InChIKey: YYIXTSJWVJXSNY-PZRXFLAPSA-N
• XLogP: 4.29
• TPSA: 108.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid?

The IUPAC name of (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid (CID 162049476) is (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid.

What is the SMILES notation for (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid?

The canonical SMILES for (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid is C.C.C/N=C1/CC2(CCN(C(=O)C3(F)CCNCC3)CC2)Oc2ccsc21.COc1ccnc(NB(C)O)c1.

What is the InChIKey of (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid?

The InChIKey is YYIXTSJWVJXSNY-PZRXFLAPSA-N. The full InChI is InChI=1S/C18H24FN3O2S.C7H11BN2O2.2CH4/c1-20-13-12-17(24-14-2-11-25-15(13)14)5-9-22(10-6-17)16(23)18(19)3-7-21-8-4-18;1-8(11)10-7-5-6(12-2)3-4-9-7;;/h2,11,21H,3-10,12H2,1H3;3-5,11H,1-2H3,(H,9,10);2*1H4/b20-13-;;;.

What are the key properties of (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid?

(4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid has a molecular weight of 563.55 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoropiperidin-4-yl)-(7-methyliminospiro[6H-thieno[3,2-b]pyran-5,4'-piperidine]-1'-yl)methanone;methane;N-(4-methoxy-2-pyridinyl)-methylboronamidic acid is sourced from PubChem (CID 162049476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).