(2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol

C22H25BrClN3S — CID 59952566

About (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol

(2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol (PubChem CID 59952566) has the molecular formula C22H25BrClN3S and a molecular weight of 478.89 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol
• PubChem CID: 59952566
• Molecular Formula: C22H25BrClN3S
• Molecular Weight: 478.89 g/mol
• Exact Mass: 477.06
• IUPAC Name: (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol
• SMILES: N[C@@H](CS)CN1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C22H25BrClN3S/c23-17-9-16-2-1-15-10-18(24)3-4-20(15)21(22(16)26-11-17)14-5-7-27(8-6-14)12-19(25)13-28/h3-4,9-11,19,28H,1-2,5-8,12-13,25H2/t19-/m1/s1
• InChIKey: FKDIYARUTMHZPT-LJQANCHMSA-N
• XLogP: 4.75
• TPSA: 42.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.89
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol?

The IUPAC name of (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol (CID 59952566) is (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol.

What is the SMILES notation for (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol?

The canonical SMILES for (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol is N[C@@H](CS)CN1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol?

The InChIKey is FKDIYARUTMHZPT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25BrClN3S/c23-17-9-16-2-1-15-10-18(24)3-4-20(15)21(22(16)26-11-17)14-5-7-27(8-6-14)12-19(25)13-28/h3-4,9-11,19,28H,1-2,5-8,12-13,25H2/t19-/m1/s1.

What are the key properties of (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol?

(2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol has a molecular weight of 478.89 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propane-1-thiol is sourced from PubChem (CID 59952566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).