(2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide

C25H32N2O3S — CID 98768023

IUPAC(2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide
SMILESCCO[C@@H]1C[C@@H](O)C12CCN([C@H](C)C(=O)Nc1ccccc1Sc1ccccc1)CC2
InChIInChI=1S/C25H32N2O3S/c1-3-30-23-17-22(28)25(23)13-15-27(16-14-25)18(2)24(29)26-20-11-7-8-12-21(20)31-19-9-5-4-6-10-19/h4-12,18,22-23,28H,3,13-17H2,1-2H3,(H,26,29)/t18-,22-,23-/m1/s1
InChIKeyCWMJUDKHKGHCSU-SXSPYAJSSA-N
MW440.61 g/mol
LogP4.42
Rot. Bonds7

About (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide

(2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide (PubChem CID 98768023) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide
PubChem CID98768023
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name(2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide
SMILESCCO[C@@H]1C[C@@H](O)C12CCN([C@H](C)C(=O)Nc1ccccc1Sc1ccccc1)CC2
InChIInChI=1S/C25H32N2O3S/c1-3-30-23-17-22(28)25(23)13-15-27(16-14-25)18(2)24(29)26-20-11-7-8-12-21(20)31-19-9-5-4-6-10-19/h4-12,18,22-23,28H,3,13-17H2,1-2H3,(H,26,29)/t18-,22-,23-/m1/s1
InChIKeyCWMJUDKHKGHCSU-SXSPYAJSSA-N
XLogP4.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 98768021
(2S)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 30632833
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 30632840
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 55432351
2-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-N,N-dimethylpropanamide
CID 111458852
N-(5-methyl-2-pyridinyl)-1-[1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidine-4-carboxamide
CID 55921400
2-(4-ethoxypiperidin-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 55988345
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539488
(2S)-N-(2-benzylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 32728580
N-(2-benzylphenyl)-2-thiomorpholin-4-ylpropanamide
CID 71933436
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94011837
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide?
The IUPAC name of (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide (CID 98768023) is (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide is CCO[C@@H]1C[C@@H](O)C12CCN([C@H](C)C(=O)Nc1ccccc1Sc1ccccc1)CC2.
What is the InChIKey of (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide?
The InChIKey is CWMJUDKHKGHCSU-SXSPYAJSSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-3-30-23-17-22(28)25(23)13-15-27(16-14-25)18(2)24(29)26-20-11-7-8-12-21(20)31-19-9-5-4-6-10-19/h4-12,18,22-23,28H,3,13-17H2,1-2H3,(H,26,29)/t18-,22-,23-/m1/s1.
What are the key properties of (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide?
(2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide has a molecular weight of 440.61 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(2-phenylsulfanylphenyl)propanamide is sourced from PubChem (CID 98768023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).