1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one

C27H30F2N4OS — CID 167606924

About 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one

1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one (PubChem CID 167606924) has the molecular formula C27H30F2N4OS and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one
• PubChem CID: 167606924
• Molecular Formula: C27H30F2N4OS
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one
• SMILES: NCc1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCCCC4)ccc23)cc1C(F)F
• InChI: InChI=1S/C27H30F2N4OS/c28-26(29)21-14-18(7-8-20(21)16-30)22-17-33-23-10-9-19(15-25(23)35-27(33)31-22)24(34)6-2-5-13-32-11-3-1-4-12-32/h7-10,14-15,17,26H,1-6,11-13,16,30H2
• InChIKey: KMUSTCUAXSYVEO-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	6.45
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-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one?

The IUPAC name of 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one (CID 167606924) is 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one.

What is the SMILES notation for 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one?

The canonical SMILES for 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one is NCc1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN4CCCCC4)ccc23)cc1C(F)F.

What is the InChIKey of 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one?

The InChIKey is KMUSTCUAXSYVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4OS/c28-26(29)21-14-18(7-8-20(21)16-30)22-17-33-23-10-9-19(15-25(23)35-27(33)31-22)24(34)6-2-5-13-32-11-3-1-4-12-32/h7-10,14-15,17,26H,1-6,11-13,16,30H2.

What are the key properties of 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one?

1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one has a molecular weight of 496.63 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 167606924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).