N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide

C53H68BrFN6O7S — CID 159095939

About N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide

N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide (PubChem CID 159095939) has the molecular formula C53H68BrFN6O7S and a molecular weight of 1032.13 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
• PubChem CID: 159095939
• Molecular Formula: C53H68BrFN6O7S
• Molecular Weight: 1032.13 g/mol
• Exact Mass: 1030.40
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide
• SMILES: COc1ccc(C2CCN(CC(O)C3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)CC2)cc1.COc1ccc(C2CCN(CC(O)C3CCN(C(=S)Nc4ccc(Br)c(F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C27H35N3O5.C26H33BrFN3O2S/c1-33-23-5-2-19(3-6-23)20-8-12-29(13-9-20)17-24(31)21-10-14-30(15-11-21)27(32)28-22-4-7-25-26(16-22)35-18-34-25;1-33-22-5-2-18(3-6-22)19-8-12-30(13-9-19)17-25(32)20-10-14-31(15-11-20)26(34)29-21-4-7-23(27)24(28)16-21/h2-7,16,20-21,24,31H,8-15,17-18H2,1H3,(H,28,32);2-7,16,19-20,25,32H,8-15,17H2,1H3,(H,29,34)
• InChIKey: KCQZMCPJUWOXAP-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 131.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.13
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide (CID 159095939) is N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide is COc1ccc(C2CCN(CC(O)C3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)CC2)cc1.COc1ccc(C2CCN(CC(O)C3CCN(C(=S)Nc4ccc(Br)c(F)c4)CC3)CC2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?

The InChIKey is KCQZMCPJUWOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5.C26H33BrFN3O2S/c1-33-23-5-2-19(3-6-23)20-8-12-29(13-9-20)17-24(31)21-10-14-30(15-11-21)27(32)28-22-4-7-25-26(16-22)35-18-34-25;1-33-22-5-2-18(3-6-22)19-8-12-30(13-9-19)17-25(32)20-10-14-31(15-11-20)26(34)29-21-4-7-23(27)24(28)16-21/h2-7,16,20-21,24,31H,8-15,17-18H2,1H3,(H,28,32);2-7,16,19-20,25,32H,8-15,17H2,1H3,(H,29,34).

What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide?

N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide has a molecular weight of 1032.13 g/mol, XLogP of 9.15, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carboxamide;N-(4-bromo-3-fluorophenyl)-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidine-1-carbothioamide is sourced from PubChem (CID 159095939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).