1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone

C25H33N3OS — CID 97376046

IUPAC1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CC3(CCN(Cc4cccs4)CC3)c3ccccc32)CC1
InChIInChI=1S/C25H33N3OS/c1-26-12-14-28(15-13-26)24(29)17-20-18-25(23-7-3-2-6-22(20)23)8-10-27(11-9-25)19-21-5-4-16-30-21/h2-7,16,20H,8-15,17-19H2,1H3/t20-/m1/s1
InChIKeyPOPYUMQXHBTUKG-HXUWFJFHSA-N
MW423.63 g/mol
LogP3.93
Rot. Bonds4

About 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone (PubChem CID 97376046) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
PubChem CID97376046
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CC3(CCN(Cc4cccs4)CC3)c3ccccc32)CC1
InChIInChI=1S/C25H33N3OS/c1-26-12-14-28(15-13-26)24(29)17-20-18-25(23-7-3-2-6-22(20)23)8-10-27(11-9-25)19-21-5-4-16-30-21/h2-7,16,20H,8-15,17-19H2,1H3/t20-/m1/s1
InChIKeyPOPYUMQXHBTUKG-HXUWFJFHSA-N
XLogP3.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 131657425
2-[(1R)-1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376049
1-(4-methylpiperazin-1-yl)-2-[1'-(pyridin-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 131647651
2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376058
3,3-dimethyl-1-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one
CID 131657875
2-[(1R)-1'-(2-methoxyacetyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376083
2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847153
2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155829126
2-ethyl-1-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one;hydrochloride
CID 155843798
1-(4-methylpiperazin-1-yl)-2-[1'-(2-methylpropylsulfonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 131661558
1-(4-methylpiperazin-1-yl)-2-[1'-(pyridine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 131655232
1-(4-methylpiperazin-1-yl)-2-[(1R)-1'-(pyrazine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 97376073

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone (CID 97376046) is 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone is CN1CCN(C(=O)C[C@@H]2CC3(CCN(Cc4cccs4)CC3)c3ccccc32)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?
The InChIKey is POPYUMQXHBTUKG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-26-12-14-28(15-13-26)24(29)17-20-18-25(23-7-3-2-6-22(20)23)8-10-27(11-9-25)19-21-5-4-16-30-21/h2-7,16,20H,8-15,17-19H2,1H3/t20-/m1/s1.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone has a molecular weight of 423.63 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone is sourced from PubChem (CID 97376046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).