1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C27H32ClN5O2S — CID 162795843

About 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 162795843) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 162795843
• Molecular Formula: C27H32ClN5O2S
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.20
• IUPAC Name: 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccc(Cl)cc3)n(C)n2)cc1OC
• InChI: InChI=1S/C27H32ClN5O2S/c1-32-24(14-23(31-32)18-4-9-25(34-2)26(13-18)35-3)22-16-33-11-10-17(22)12-21(33)15-29-27(36)30-20-7-5-19(28)6-8-20/h4-9,13-14,17,21-22H,10-12,15-16H2,1-3H3,(H2,29,30,36)/t17-,21+,22+/m0/s1
• InChIKey: VIHBSUQDQIYJKS-MTNREXPMSA-N
• XLogP: 4.92
• TPSA: 63.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 162795843) is 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccc(Cl)cc3)n(C)n2)cc1OC.

What is the InChIKey of 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The InChIKey is VIHBSUQDQIYJKS-MTNREXPMSA-N. The full InChI is InChI=1S/C27H32ClN5O2S/c1-32-24(14-23(31-32)18-4-9-25(34-2)26(13-18)35-3)22-16-33-11-10-17(22)12-21(33)15-29-27(36)30-20-7-5-19(28)6-8-20/h4-9,13-14,17,21-22H,10-12,15-16H2,1-3H3,(H2,29,30,36)/t17-,21+,22+/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 526.11 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 162795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).