N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

C25H32N2O4S — CID 42272818

IUPACN-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
SMILESCOCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccsc1)CC2
InChIInChI=1S/C25H32N2O4S/c1-17(2)23(28)26-21-19-6-4-5-7-20(19)25(22(21)31-14-13-30-3)9-11-27(12-10-25)24(29)18-8-15-32-16-18/h4-8,15-17,21-22H,9-14H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyXMLFPTFJZPNBBZ-YADHBBJMSA-N
MW456.61 g/mol
LogP3.78
Rot. Bonds7

About N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide

N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (PubChem CID 42272818) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
PubChem CID42272818
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
SMILESCOCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccsc1)CC2
InChIInChI=1S/C25H32N2O4S/c1-17(2)23(28)26-21-19-6-4-5-7-20(19)25(22(21)31-14-13-30-3)9-11-27(12-10-25)24(29)18-8-15-32-16-18/h4-8,15-17,21-22H,9-14H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyXMLFPTFJZPNBBZ-YADHBBJMSA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1'-(4-methoxybenzoyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 133135134
N-[(1S,2S)-1'-(1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 133126931
N-[(1R,2R)-1'-(2-hydroxyethyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 118754439
N-[(1S,2S)-1'-(2-cyclohexylacetyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 133132407
N-[(1R,2R)-2-(2-methoxyethoxy)-1'-[(E)-2-methylbut-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 42407522
N-[(1R,2R)-2-methoxy-1'-[(2-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42501496
N-[(1R,2R)-2-methoxy-1'-(4-methylpent-2-enyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 171138159
N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42501465
N-[(1R,2R)-2-methoxy-1'-(1H-pyrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 126462847
N-[(1R,2R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42210393
N-[(1S,2S)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 133126917
N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 133114051

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
The IUPAC name of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide (CID 42272818) is N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccsc1)CC2.
What is the InChIKey of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
The InChIKey is XMLFPTFJZPNBBZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-17(2)23(28)26-21-19-6-4-5-7-20(19)25(22(21)31-14-13-30-3)9-11-27(12-10-25)24(29)18-8-15-32-16-18/h4-8,15-17,21-22H,9-14H2,1-3H3,(H,26,28)/t21-,22+/m1/s1.
What are the key properties of N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide?
N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide has a molecular weight of 456.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide is sourced from PubChem (CID 42272818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).