1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one

C31H37FN4OS — CID 167577105

About 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one

1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (PubChem CID 167577105) has the molecular formula C31H37FN4OS and a molecular weight of 532.73 g/mol. Its IUPAC name is 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• PubChem CID: 167577105
• Molecular Formula: C31H37FN4OS
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.27
• IUPAC Name: 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• SMILES: Cc1cc([C@H]2CCCN2)cc(C)c1-c1cn2c(n1)sc1cc(C(=O)CCCCN3CCC(F)CC3)ccc12
• InChI: InChI=1S/C31H37FN4OS/c1-20-16-23(25-6-5-12-33-25)17-21(2)30(20)26-19-36-27-9-8-22(18-29(27)38-31(36)34-26)28(37)7-3-4-13-35-14-10-24(32)11-15-35/h8-9,16-19,24-25,33H,3-7,10-15H2,1-2H3/t25-/m1/s1
• InChIKey: GROGLBTWIWPRDN-RUZDIDTESA-N
• XLogP: 7.04
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The IUPAC name of 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (CID 167577105) is 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

What is the SMILES notation for 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The canonical SMILES for 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is Cc1cc([C@H]2CCCN2)cc(C)c1-c1cn2c(n1)sc1cc(C(=O)CCCCN3CCC(F)CC3)ccc12.

What is the InChIKey of 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The InChIKey is GROGLBTWIWPRDN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37FN4OS/c1-20-16-23(25-6-5-12-33-25)17-21(2)30(20)26-19-36-27-9-8-22(18-29(27)38-31(36)34-26)28(37)7-3-4-13-35-14-10-24(32)11-15-35/h8-9,16-19,24-25,33H,3-7,10-15H2,1-2H3/t25-/m1/s1.

What are the key properties of 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one has a molecular weight of 532.73 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2,6-dimethyl-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 167577105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).