N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C29H31F4N5OS — CID 166039357

About N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 166039357) has the molecular formula C29H31F4N5OS and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 166039357
• Molecular Formula: C29H31F4N5OS
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCN4)c(C(F)(F)F)c3)cn12
• InChI: InChI=1S/C29H31F4N5OS/c30-20-8-13-37(14-9-20)12-2-11-35-27(39)19-5-7-25-26(16-19)40-28-36-24(17-38(25)28)18-4-6-21(23-3-1-10-34-23)22(15-18)29(31,32)33/h4-7,15-17,20,23,34H,1-3,8-14H2,(H,35,39)/t23-/m0/s1
• InChIKey: RYQOSPSQEOXURJ-QHCPKHFHSA-N
• XLogP: 6.21
• TPSA: 61.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
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 N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 166039357) is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCN4)c(C(F)(F)F)c3)cn12.

What is the InChIKey of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is RYQOSPSQEOXURJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31F4N5OS/c30-20-8-13-37(14-9-20)12-2-11-35-27(39)19-5-7-25-26(16-19)40-28-36-24(17-38(25)28)18-4-6-21(23-3-1-10-34-23)22(15-18)29(31,32)33/h4-7,15-17,20,23,34H,1-3,8-14H2,(H,35,39)/t23-/m0/s1.

What are the key properties of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[4-[(2S)-pyrrolidin-2-yl]-3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 166039357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).