ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate

C28H32FN5O2S — CID 14013285

IUPACethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C28H32FN5O2S/c1-2-36-27(35)24-19-37-28(32-24)30-13-16-33-14-11-20(12-15-33)17-26-31-23-5-3-4-6-25(23)34(26)18-21-7-9-22(29)10-8-21/h3-10,19-20H,2,11-18H2,1H3,(H,30,32)
InChIKeyGIFLFDGPRBNBQG-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.22
Rot. Bonds10

About ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 14013285) has the molecular formula C28H32FN5O2S and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID14013285
Molecular FormulaC28H32FN5O2S
Molecular Weight521.66 g/mol
Exact Mass521.23
IUPAC Nameethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C28H32FN5O2S/c1-2-36-27(35)24-19-37-28(32-24)30-13-16-33-14-11-20(12-15-33)17-26-31-23-5-3-4-6-25(23)34(26)18-21-7-9-22(29)10-8-21/h3-10,19-20H,2,11-18H2,1H3,(H,30,32)
InChIKeyGIFLFDGPRBNBQG-UHFFFAOYSA-N
XLogP5.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate (CID 14013285) is ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is GIFLFDGPRBNBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2S/c1-2-36-27(35)24-19-37-28(32-24)30-13-16-33-14-11-20(12-15-33)17-26-31-23-5-3-4-6-25(23)34(26)18-21-7-9-22(29)10-8-21/h3-10,19-20H,2,11-18H2,1H3,(H,30,32).
What are the key properties of ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 14013285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).