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

C29H27ClFN5OS — CID 123764774

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

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (PubChem CID 123764774) has the molecular formula C29H27ClFN5OS and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
• PubChem CID: 123764774
• Molecular Formula: C29H27ClFN5OS
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.16
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
• SMILES: O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(CC=Cc3ccc(F)cc3)CC2)c2c1ccc1scnc21
• InChI: InChI=1S/C29H27ClFN5OS/c30-25-16-21(9-12-32-25)17-33-28(37)36-18-29(26-23(36)7-8-24-27(26)34-19-38-24)10-14-35(15-11-29)13-1-2-20-3-5-22(31)6-4-20/h1-9,12,16,19H,10-11,13-15,17-18H2,(H,33,37)
• InChIKey: MLDZUFRPRJXDCC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (CID 123764774) is N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

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

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(CC=Cc3ccc(F)cc3)CC2)c2c1ccc1scnc21.

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

The InChIKey is MLDZUFRPRJXDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5OS/c30-25-16-21(9-12-32-25)17-33-28(37)36-18-29(26-23(36)7-8-24-27(26)34-19-38-24)10-14-35(15-11-29)13-1-2-20-3-5-22(31)6-4-20/h1-9,12,16,19H,10-11,13-15,17-18H2,(H,33,37).

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

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-fluorophenyl)prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 123764774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).