2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C28H28ClFN4O4S — CID 167388684

IUPAC2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C28H28ClFN4O4S/c29-19-3-1-17(23(30)13-19)11-20-16-39-28(31-20)38-21-5-8-33(9-6-21)15-26-32-24-4-2-18(27(35)36)12-25(24)34(26)14-22-7-10-37-22/h1-4,12-13,16,21-22H,5-11,14-15H2,(H,35,36)
InChIKeyLDAWMTHWAUYEOV-UHFFFAOYSA-N
MW571.07 g/mol
LogP5.41
Rot. Bonds9

About 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167388684) has the molecular formula C28H28ClFN4O4S and a molecular weight of 571.07 g/mol. Its IUPAC name is 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID167388684
Molecular FormulaC28H28ClFN4O4S
Molecular Weight571.07 g/mol
Exact Mass570.15
IUPAC Name2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C28H28ClFN4O4S/c29-19-3-1-17(23(30)13-19)11-20-16-39-28(31-20)38-21-5-8-33(9-6-21)15-26-32-24-4-2-18(27(35)36)12-25(24)34(26)14-22-7-10-37-22/h1-4,12-13,16,21-22H,5-11,14-15H2,(H,35,36)
InChIKeyLDAWMTHWAUYEOV-UHFFFAOYSA-N
XLogP5.41
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.07
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167388684) is 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is LDAWMTHWAUYEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4S/c29-19-3-1-17(23(30)13-19)11-20-16-39-28(31-20)38-21-5-8-33(9-6-21)15-26-32-24-4-2-18(27(35)36)12-25(24)34(26)14-22-7-10-37-22/h1-4,12-13,16,21-22H,5-11,14-15H2,(H,35,36).
What are the key properties of 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 571.07 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167388684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).