N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide

C27H35BrClN3O3S — CID 3773583

About N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide

N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide (PubChem CID 3773583) has the molecular formula C27H35BrClN3O3S and a molecular weight of 597.02 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide
• PubChem CID: 3773583
• Molecular Formula: C27H35BrClN3O3S
• Molecular Weight: 597.02 g/mol
• Exact Mass: 595.13
• IUPAC Name: N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide
• SMILES: CC12CCC(C(=O)N3CCC(C4CCN(C(=S)Nc5ccc(Br)cc5Cl)CC4)CC3)(OC1=O)C2(C)C
• InChI: InChI=1S/C27H35BrClN3O3S/c1-25(2)26(3)10-11-27(25,35-23(26)34)22(33)31-12-6-17(7-13-31)18-8-14-32(15-9-18)24(36)30-21-5-4-19(28)16-20(21)29/h4-5,16-18H,6-15H2,1-3H3,(H,30,36)
• InChIKey: DCLCMQJFEOLTPU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide?

The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide (CID 3773583) is N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide.

What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide?

The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide is CC12CCC(C(=O)N3CCC(C4CCN(C(=S)Nc5ccc(Br)cc5Cl)CC4)CC3)(OC1=O)C2(C)C.

What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide?

The InChIKey is DCLCMQJFEOLTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrClN3O3S/c1-25(2)26(3)10-11-27(25,35-23(26)34)22(33)31-12-6-17(7-13-31)18-8-14-32(15-9-18)24(36)30-21-5-4-19(28)16-20(21)29/h4-5,16-18H,6-15H2,1-3H3,(H,30,36).

What are the key properties of N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide?

N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide has a molecular weight of 597.02 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-chlorophenyl)-4-[1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidin-4-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3773583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).