N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

C28H30N2O2S — CID 11259665

IUPACN-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(O)c2)cc1
InChIInChI=1S/C28H30N2O2S/c1-2-29-28(32)20-10-8-19(9-11-20)27(21-5-3-6-25(31)17-21)22-15-23-12-13-24(16-22)30(23)18-26-7-4-14-33-26/h3-11,14,17,23-24,31H,2,12-13,15-16,18H2,1H3,(H,29,32)
InChIKeyMOKIMDDFQVTSMH-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.83
Rot. Bonds6

About N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide

N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (PubChem CID 11259665) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
PubChem CID11259665
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameN-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide
SMILESCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(O)c2)cc1
InChIInChI=1S/C28H30N2O2S/c1-2-29-28(32)20-10-8-19(9-11-20)27(21-5-3-6-25(31)17-21)22-15-23-12-13-24(16-22)30(23)18-26-7-4-14-33-26/h3-11,14,17,23-24,31H,2,12-13,15-16,18H2,1H3,(H,29,32)
InChIKeyMOKIMDDFQVTSMH-UHFFFAOYSA-N
XLogP5.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The IUPAC name of N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide (CID 11259665) is N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2cccc(O)c2)cc1.
What is the InChIKey of N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
The InChIKey is MOKIMDDFQVTSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-2-29-28(32)20-10-8-19(9-11-20)27(21-5-3-6-25(31)17-21)22-15-23-12-13-24(16-22)30(23)18-26-7-4-14-33-26/h3-11,14,17,23-24,31H,2,12-13,15-16,18H2,1H3,(H,29,32).
What are the key properties of N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide?
N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide has a molecular weight of 458.63 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3-hydroxyphenyl)-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]benzamide is sourced from PubChem (CID 11259665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).