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

C33H40FN5OS — CID 167665599

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

1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (PubChem CID 167665599) has the molecular formula C33H40FN5OS and a molecular weight of 573.78 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-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-[1-(cyclopropylmethylamino)-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• PubChem CID: 167665599
• Molecular Formula: C33H40FN5OS
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.29
• IUPAC Name: 1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• SMILES: O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCN4)cc3)c(NCC3CC3)n12
• InChI: InChI=1S/C33H40FN5OS/c34-26-14-18-38(19-15-26)17-2-1-5-29(40)25-12-13-28-30(20-25)41-33-37-31(32(39(28)33)36-21-22-6-7-22)24-10-8-23(9-11-24)27-4-3-16-35-27/h8-13,20,22,26-27,35-36H,1-7,14-19,21H2/t27-/m0/s1
• InChIKey: SOZXGULOXQGPPK-MHZLTWQESA-N
• XLogP: 7.25
• TPSA: 61.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-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-[1-(cyclopropylmethylamino)-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (CID 167665599) is 1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-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-[1-(cyclopropylmethylamino)-2-[4-[(2S)-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-[1-(cyclopropylmethylamino)-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCN4)cc3)c(NCC3CC3)n12.

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

The InChIKey is SOZXGULOXQGPPK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H40FN5OS/c34-26-14-18-38(19-15-26)17-2-1-5-29(40)25-12-13-28-30(20-25)41-33-37-31(32(39(28)33)36-21-22-6-7-22)24-10-8-23(9-11-24)27-4-3-16-35-27/h8-13,20,22,26-27,35-36H,1-7,14-19,21H2/t27-/m0/s1.

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

1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-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 573.78 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyclopropylmethylamino)-2-[4-[(2S)-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 167665599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).