N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide

C28H36N4O2S — CID 26279704

IUPACN-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
SMILESCCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)c1C
InChIInChI=1S/C28H36N4O2S/c1-5-32-20(3)23(19(2)30-32)18-31-14-12-28(13-15-31)24-11-7-6-10-22(24)26(27(28)34-4)29-25(33)17-21-9-8-16-35-21/h6-11,16,26-27H,5,12-15,17-18H2,1-4H3,(H,29,33)/t26-,27+/m1/s1
InChIKeyMHUZBNWEOYMVJU-SXOMAYOGSA-N
MW492.69 g/mol
LogP4.54
Rot. Bonds7

About N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide

N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide (PubChem CID 26279704) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
PubChem CID26279704
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC NameN-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
SMILESCCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)c1C
InChIInChI=1S/C28H36N4O2S/c1-5-32-20(3)23(19(2)30-32)18-31-14-12-28(13-15-31)24-11-7-6-10-22(24)26(27(28)34-4)29-25(33)17-21-9-8-16-35-21/h6-11,16,26-27H,5,12-15,17-18H2,1-4H3,(H,29,33)/t26-,27+/m1/s1
InChIKeyMHUZBNWEOYMVJU-SXOMAYOGSA-N
XLogP4.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide (CID 26279704) is N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide is CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)c1C.
What is the InChIKey of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
The InChIKey is MHUZBNWEOYMVJU-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-5-32-20(3)23(19(2)30-32)18-31-14-12-28(13-15-31)24-11-7-6-10-22(24)26(27(28)34-4)29-25(33)17-21-9-8-16-35-21/h6-11,16,26-27H,5,12-15,17-18H2,1-4H3,(H,29,33)/t26-,27+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?
N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide has a molecular weight of 492.69 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 26279704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).