N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide

C30H26ClFN6OS — CID 118195612

About N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide (PubChem CID 118195612) has the molecular formula C30H26ClFN6OS and a molecular weight of 573.10 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide
• PubChem CID: 118195612
• Molecular Formula: C30H26ClFN6OS
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.16
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide
• SMILES: O=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2c1ccc1snc(Cc3ccc4cc(F)ccc4n3)c21
• InChI: InChI=1S/C30H26ClFN6OS/c31-26-13-18(7-10-34-26)16-35-29(39)38-17-30(8-11-33-12-9-30)28-24(38)5-6-25-27(28)23(37-40-25)15-21-3-1-19-14-20(32)2-4-22(19)36-21/h1-7,10,13-14,33H,8-9,11-12,15-17H2,(H,35,39)
• InChIKey: TUQVIHVHQDKCRO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide (CID 118195612) is N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCNCC2)c2c1ccc1snc(Cc3ccc4cc(F)ccc4n3)c21.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide?

The InChIKey is TUQVIHVHQDKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6OS/c31-26-13-18(7-10-34-26)16-35-29(39)38-17-30(8-11-33-12-9-30)28-24(38)5-6-25-27(28)23(37-40-25)15-21-3-1-19-14-20(32)2-4-22(19)36-21/h1-7,10,13-14,33H,8-9,11-12,15-17H2,(H,35,39).

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide has a molecular weight of 573.10 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-1-[(6-fluoroquinolin-2-yl)methyl]spiro[7H-pyrrolo[3,2-e][1,2]benzothiazole-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 118195612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).