tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate

C36H51N5O4S — CID 178004407

About tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate

tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 178004407) has the molecular formula C36H51N5O4S and a molecular weight of 649.90 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
• PubChem CID: 178004407
• Molecular Formula: C36H51N5O4S
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.37
• IUPAC Name: tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
• SMILES: CC(C)(C)OC(=O)NC1CCNCC1.COC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S)c4)CC3)CC2)cc1C#N
• InChI: InChI=1S/C26H31N3O2S.C10H20N2O2/c1-31-26(30)25-6-5-23(15-22(25)17-27)29-13-7-19(8-14-29)18-28-11-9-20(10-12-28)21-3-2-4-24(32)16-21;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h2-6,15-16,19-20,32H,7-14,18H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: KFQBLVAFMVTTQM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 106.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?

The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate (CID 178004407) is tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate.

What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?

The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate is CC(C)(C)OC(=O)NC1CCNCC1.COC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S)c4)CC3)CC2)cc1C#N.

What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?

The InChIKey is KFQBLVAFMVTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.C10H20N2O2/c1-31-26(30)25-6-5-23(15-22(25)17-27)29-13-7-19(8-14-29)18-28-11-9-20(10-12-28)21-3-2-4-24(32)16-21;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h2-6,15-16,19-20,32H,7-14,18H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13).

What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?

tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 649.90 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-piperidin-4-ylcarbamate;methyl 2-cyano-4-[4-[[4-(3-sulfanylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 178004407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).