4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole

C24H28ClFN4OS — CID 175469672

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cc(Cl)ccc1Cc1csc(CN2CCC(Cc3nccn3C[C@@H]3CCO3)CC2)n1
InChIInChI=1S/C24H28ClFN4OS/c25-19-2-1-18(22(26)13-19)12-20-16-32-24(28-20)15-29-7-3-17(4-8-29)11-23-27-6-9-30(23)14-21-5-10-31-21/h1-2,6,9,13,16-17,21H,3-5,7-8,10-12,14-15H2/t21-/m0/s1
InChIKeyAEMRWQIIIRBHQX-NRFANRHFSA-N
MW475.03 g/mol
LogP4.97
Rot. Bonds8

About 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole

4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 175469672) has the molecular formula C24H28ClFN4OS and a molecular weight of 475.03 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID175469672
Molecular FormulaC24H28ClFN4OS
Molecular Weight475.03 g/mol
Exact Mass474.17
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cc(Cl)ccc1Cc1csc(CN2CCC(Cc3nccn3C[C@@H]3CCO3)CC2)n1
InChIInChI=1S/C24H28ClFN4OS/c25-19-2-1-18(22(26)13-19)12-20-16-32-24(28-20)15-29-7-3-17(4-8-29)11-23-27-6-9-30(23)14-21-5-10-31-21/h1-2,6,9,13,16-17,21H,3-5,7-8,10-12,14-15H2/t21-/m0/s1
InChIKeyAEMRWQIIIRBHQX-NRFANRHFSA-N
XLogP4.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole (CID 175469672) is 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole is Fc1cc(Cl)ccc1Cc1csc(CN2CCC(Cc3nccn3C[C@@H]3CCO3)CC2)n1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is AEMRWQIIIRBHQX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28ClFN4OS/c25-19-2-1-18(22(26)13-19)12-20-16-32-24(28-20)15-29-7-3-17(4-8-29)11-23-27-6-9-30(23)14-21-5-10-31-21/h1-2,6,9,13,16-17,21H,3-5,7-8,10-12,14-15H2/t21-/m0/s1.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole?
4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 475.03 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-2-[[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 175469672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).