methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

C31H28ClFN4O4S — CID 166020605

IUPACmethyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@H]3CC[C@H](c4cccc(OCc5ccc(Cl)cc5F)n4)CO3)n(Cc3cncs3)c2c1
InChIInChI=1S/C31H28ClFN4O4S/c1-39-31(38)19-7-10-27-28(11-19)37(15-24-14-34-18-42-24)29(35-27)13-23-9-6-21(17-40-23)26-3-2-4-30(36-26)41-16-20-5-8-22(32)12-25(20)33/h2-5,7-8,10-12,14,18,21,23H,6,9,13,15-17H2,1H3/t21-,23+/m0/s1
InChIKeyONTGFJAESLSGQM-JTHBVZDNSA-N
MW607.11 g/mol
LogP6.60
Rot. Bonds9

About methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 166020605) has the molecular formula C31H28ClFN4O4S and a molecular weight of 607.11 g/mol. Its IUPAC name is methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
PubChem CID166020605
Molecular FormulaC31H28ClFN4O4S
Molecular Weight607.11 g/mol
Exact Mass606.15
IUPAC Namemethyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C[C@H]3CC[C@H](c4cccc(OCc5ccc(Cl)cc5F)n4)CO3)n(Cc3cncs3)c2c1
InChIInChI=1S/C31H28ClFN4O4S/c1-39-31(38)19-7-10-27-28(11-19)37(15-24-14-34-18-42-24)29(35-27)13-23-9-6-21(17-40-23)26-3-2-4-30(36-26)41-16-20-5-8-22(32)12-25(20)33/h2-5,7-8,10-12,14,18,21,23H,6,9,13,15-17H2,1H3/t21-,23+/m0/s1
InChIKeyONTGFJAESLSGQM-JTHBVZDNSA-N
XLogP6.60
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[4-[[4-(4-Chlorophenyl)-2-methyl-thiazol-5-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845262
US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164
US10208019, Example 10A-01
CID 134611028
US10208019, Example 10A-64
CID 134611032
US10208019, Example 10A-72
CID 134611063
US10208019, Example 10A-73
CID 134611078
US10208019, Example 11A-72
CID 134611124
US10208019, Example 1A-01
CID 134611157
US10208019, Example 1A-02
CID 134611182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 166020605) is methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C[C@H]3CC[C@H](c4cccc(OCc5ccc(Cl)cc5F)n4)CO3)n(Cc3cncs3)c2c1.
What is the InChIKey of methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is ONTGFJAESLSGQM-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H28ClFN4O4S/c1-39-31(38)19-7-10-27-28(11-19)37(15-24-14-34-18-42-24)29(35-27)13-23-9-6-21(17-40-23)26-3-2-4-30(36-26)41-16-20-5-8-22(32)12-25(20)33/h2-5,7-8,10-12,14,18,21,23H,6,9,13,15-17H2,1H3/t21-,23+/m0/s1.
What are the key properties of methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 607.11 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,5R)-5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]oxan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 166020605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).