N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C27H38N4O2S — CID 133111885

IUPACN-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@@H]1[C@@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cn[nH]c1C1CCCCC1)CC2
InChIInChI=1S/C27H38N4O2S/c1-33-26-25(29-23(32)18-34-2)21-10-6-7-11-22(21)27(26)12-14-31(15-13-27)17-20-16-28-30-24(20)19-8-4-3-5-9-19/h6-7,10-11,16,19,25-26H,3-5,8-9,12-15,17-18H2,1-2H3,(H,28,30)(H,29,32)/t25-,26+/m0/s1
InChIKeyIQAYDTSXYNIRBH-IZZNHLLZSA-N
MW482.69 g/mol
LogP4.54
Rot. Bonds7

About N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 133111885) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID133111885
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC NameN-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@@H]1[C@@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cn[nH]c1C1CCCCC1)CC2
InChIInChI=1S/C27H38N4O2S/c1-33-26-25(29-23(32)18-34-2)21-10-6-7-11-22(21)27(26)12-14-31(15-13-27)17-20-16-28-30-24(20)19-8-4-3-5-9-19/h6-7,10-11,16,19,25-26H,3-5,8-9,12-15,17-18H2,1-2H3,(H,28,30)(H,29,32)/t25-,26+/m0/s1
InChIKeyIQAYDTSXYNIRBH-IZZNHLLZSA-N
XLogP4.54
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
CID 42431441
N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42276520
N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42372870
N-[(1R,2R)-1'-[(3,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 26281951
N-[(1R,2R)-2-methoxy-1'-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42380929
N-[(1R,2R)-2-methoxy-1'-(2-phenylethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 118756510
N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 118796093
N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42500348
N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42452316
N-[(1R,2R)-2-methoxy-1'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 26344005
N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 133131132
N-[(1S,2S)-2-methoxy-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenylacetamide
CID 133109718

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 133111885) is N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@@H]1[C@@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cn[nH]c1C1CCCCC1)CC2.
What is the InChIKey of N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is IQAYDTSXYNIRBH-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-33-26-25(29-23(32)18-34-2)21-10-6-7-11-22(21)27(26)12-14-31(15-13-27)17-20-16-28-30-24(20)19-8-4-3-5-9-19/h6-7,10-11,16,19,25-26H,3-5,8-9,12-15,17-18H2,1-2H3,(H,28,30)(H,29,32)/t25-,26+/m0/s1.
What are the key properties of N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 482.69 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 133111885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).