(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C22H27N3O2S — CID 25295241

IUPAC(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccs2)cc1
InChIInChI=1S/C22H27N3O2S/c1-16(26)24-18-6-4-17(5-7-18)15-25-10-8-22(9-11-25)13-20(22)21(27)23-14-19-3-2-12-28-19/h2-7,12,20H,8-11,13-15H2,1H3,(H,23,27)(H,24,26)/t20-/m1/s1
InChIKeyLHCYNLUQHNFMHE-HXUWFJFHSA-N
MW397.54 g/mol
LogP3.62
Rot. Bonds6

About (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 25295241) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID25295241
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccs2)cc1
InChIInChI=1S/C22H27N3O2S/c1-16(26)24-18-6-4-17(5-7-18)15-25-10-8-22(9-11-25)13-20(22)21(27)23-14-19-3-2-12-28-19/h2-7,12,20H,8-11,13-15H2,1H3,(H,23,27)(H,24,26)/t20-/m1/s1
InChIKeyLHCYNLUQHNFMHE-HXUWFJFHSA-N
XLogP3.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

(2R)-6-(9H-fluoren-2-ylmethyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26325970
N-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126464637
(2S,3S)-5-N,5-N-dimethyl-2-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493385
6-[(4-acetamidophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45202277
(2R,3S)-5-[2-(4-methylphenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493321
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
6-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45218975
2-(4-acetamidophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 9363258
(2R,3S)-5-(cyclopentanecarbonyl)-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493399
N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide
CID 45169695
N-(3-pyridin-4-ylpropyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465408
6-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463249

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 25295241) is (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2cccs2)cc1.
What is the InChIKey of (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LHCYNLUQHNFMHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16(26)24-18-6-4-17(5-7-18)15-25-10-8-22(9-11-25)13-20(22)21(27)23-14-19-3-2-12-28-19/h2-7,12,20H,8-11,13-15H2,1H3,(H,23,27)(H,24,26)/t20-/m1/s1.
What are the key properties of (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 25295241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).