ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

C31H29ClN2O5S — CID 46087456

IUPACethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3nc4ccc(Cl)cc4o3)cc2)cc1
InChIInChI=1S/C31H29ClN2O5S/c1-2-37-30(36)21-7-12-25(13-8-21)38-26-16-23-10-11-24(17-26)34(23)29(35)20-5-3-19(4-6-20)18-40-31-33-27-14-9-22(32)15-28(27)39-31/h3-9,12-15,23-24,26H,2,10-11,16-18H2,1H3
InChIKeyJDQLRZKZJMIFRU-UHFFFAOYSA-N
MW577.10 g/mol
LogP7.16
Rot. Bonds8

About ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (PubChem CID 46087456) has the molecular formula C31H29ClN2O5S and a molecular weight of 577.10 g/mol. Its IUPAC name is ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
PubChem CID46087456
Molecular FormulaC31H29ClN2O5S
Molecular Weight577.10 g/mol
Exact Mass576.15
IUPAC Nameethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3nc4ccc(Cl)cc4o3)cc2)cc1
InChIInChI=1S/C31H29ClN2O5S/c1-2-37-30(36)21-7-12-25(13-8-21)38-26-16-23-10-11-24(17-26)34(23)29(35)20-5-3-19(4-6-20)18-40-31-33-27-14-9-22(32)15-28(27)39-31/h3-9,12-15,23-24,26H,2,10-11,16-18H2,1H3
InChIKeyJDQLRZKZJMIFRU-UHFFFAOYSA-N
XLogP7.16
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.10
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (CID 46087456) is ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is CCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3nc4ccc(Cl)cc4o3)cc2)cc1.
What is the InChIKey of ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The InChIKey is JDQLRZKZJMIFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O5S/c1-2-37-30(36)21-7-12-25(13-8-21)38-26-16-23-10-11-24(17-26)34(23)29(35)20-5-3-19(4-6-20)18-40-31-33-27-14-9-22(32)15-28(27)39-31/h3-9,12-15,23-24,26H,2,10-11,16-18H2,1H3.
What are the key properties of ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate has a molecular weight of 577.10 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is sourced from PubChem (CID 46087456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).