N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

C27H27ClN2O3S — CID 42501465

IUPACN-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
SMILESCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sccc3Cl)CC2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27ClN2O3S/c1-18(31)29-23-20-9-5-6-10-21(20)27(25(23)33-17-19-7-3-2-4-8-19)12-14-30(15-13-27)26(32)24-22(28)11-16-34-24/h2-11,16,23,25H,12-15,17H2,1H3,(H,29,31)/t23-,25+/m1/s1
InChIKeyPMYSAGQSZYWFMO-NOZRDPDXSA-N
MW495.04 g/mol
LogP5.35
Rot. Bonds5

About N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide

N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (PubChem CID 42501465) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
PubChem CID42501465
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC NameN-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
SMILESCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sccc3Cl)CC2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27ClN2O3S/c1-18(31)29-23-20-9-5-6-10-21(20)27(25(23)33-17-19-7-3-2-4-8-19)12-14-30(15-13-27)26(32)24-22(28)11-16-34-24/h2-11,16,23,25H,12-15,17H2,1H3,(H,29,31)/t23-,25+/m1/s1
InChIKeyPMYSAGQSZYWFMO-NOZRDPDXSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-2-phenylmethoxy-1'-(pyrazine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42274264
N-[(1R,2R)-2-phenylmethoxy-1'-propylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 118755045
N-[(1S,2S)-1'-(2,3-dimethylbenzoyl)-2-(pyridin-4-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 133137848
N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 42272818
N-[(1R,2R)-1'-[2-(3-fluorophenyl)acetyl]-2-(pyridin-4-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42429772
N-[(1S,2S)-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2-(pyridin-4-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 133133693
N-[(1R,2R)-2-phenylmethoxy-1'-(quinoxalin-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42164369
N-[(1R,2R)-2-(pyridin-4-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 118759618
N-[(1R,2R)-2-(pyridin-2-ylmethoxy)-1'-(3-thiophen-2-ylpropanoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42275075
N-[(1R,2R)-1'-[3-(4-methylphenyl)propanoyl]-2-(pyridin-2-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 42436255
N-[(1S,2S)-1'-(4-methoxybenzoyl)-2-(2-methoxyethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 133135134
N-[(1R,2R)-2-methoxy-1'-(3-methylbenzoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenylacetamide
CID 42247970

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?
The IUPAC name of N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide (CID 42501465) is N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3sccc3Cl)CC2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?
The InChIKey is PMYSAGQSZYWFMO-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-18(31)29-23-20-9-5-6-10-21(20)27(25(23)33-17-19-7-3-2-4-8-19)12-14-30(15-13-27)26(32)24-22(28)11-16-34-24/h2-11,16,23,25H,12-15,17H2,1H3,(H,29,31)/t23-,25+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide?
N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide has a molecular weight of 495.04 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-(3-chlorothiophene-2-carbonyl)-2-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide is sourced from PubChem (CID 42501465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).