N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide

C27H27ClFN5OS — CID 171407604

IUPACN-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide
SMILESC#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CC(c3ccc(N4CCNCC4)c(F)c3)C2)n1
InChIInChI=1S/C27H27ClFN5OS/c1-3-27(2,20-5-7-21(28)8-6-20)24-17-36-25(31-24)32-26(35)34-15-19(16-34)18-4-9-23(22(29)14-18)33-12-10-30-11-13-33/h1,4-9,14,17,19,30H,10-13,15-16H2,2H3,(H,31,32,35)/t27-/m0/s1
InChIKeyFRNQWCMLTKXOGB-MHZLTWQESA-N
MW524.07 g/mol
LogP4.92
Rot. Bonds5

About N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide

N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide (PubChem CID 171407604) has the molecular formula C27H27ClFN5OS and a molecular weight of 524.07 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide
PubChem CID171407604
Molecular FormulaC27H27ClFN5OS
Molecular Weight524.07 g/mol
Exact Mass523.16
IUPAC NameN-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide
SMILESC#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CC(c3ccc(N4CCNCC4)c(F)c3)C2)n1
InChIInChI=1S/C27H27ClFN5OS/c1-3-27(2,20-5-7-21(28)8-6-20)24-17-36-25(31-24)32-26(35)34-15-19(16-34)18-4-9-23(22(29)14-18)33-12-10-30-11-13-33/h1,4-9,14,17,19,30H,10-13,15-16H2,2H3,(H,31,32,35)/t27-/m0/s1
InChIKeyFRNQWCMLTKXOGB-MHZLTWQESA-N
XLogP4.92
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide?
The IUPAC name of N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide (CID 171407604) is N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide?
The canonical SMILES for N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide is C#C[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CC(c3ccc(N4CCNCC4)c(F)c3)C2)n1.
What is the InChIKey of N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide?
The InChIKey is FRNQWCMLTKXOGB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27ClFN5OS/c1-3-27(2,20-5-7-21(28)8-6-20)24-17-36-25(31-24)32-26(35)34-15-19(16-34)18-4-9-23(22(29)14-18)33-12-10-30-11-13-33/h1,4-9,14,17,19,30H,10-13,15-16H2,2H3,(H,31,32,35)/t27-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide?
N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(3-fluoro-4-piperazin-1-ylphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 171407604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).