(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one

C16H23N3O2S — CID 169318495

IUPAC(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one
SMILESN[C@@H](CO)C(=O)N1CCC2(C1)SCCN2Cc1ccccc1
InChIInChI=1S/C16H23N3O2S/c17-14(11-20)15(21)18-7-6-16(12-18)19(8-9-22-16)10-13-4-2-1-3-5-13/h1-5,14,20H,6-12,17H2/t14-,16?/m0/s1
InChIKeyNWHIJQDIJKAZDC-LBAUFKAWSA-N
MW321.45 g/mol
LogP0.48
Rot. Bonds4

About (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one

(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one (PubChem CID 169318495) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one
PubChem CID169318495
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one
SMILESN[C@@H](CO)C(=O)N1CCC2(C1)SCCN2Cc1ccccc1
InChIInChI=1S/C16H23N3O2S/c17-14(11-20)15(21)18-7-6-16(12-18)19(8-9-22-16)10-13-4-2-1-3-5-13/h1-5,14,20H,6-12,17H2/t14-,16?/m0/s1
InChIKeyNWHIJQDIJKAZDC-LBAUFKAWSA-N
XLogP0.48
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318534
(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one
CID 169318691
4-benzyl-1-thia-4,9-diazaspiro[4.5]decane
CID 169318676
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
CID 72877372
2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
CID 119339757
8-[(2S)-2-amino-3-phenylpropanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 154899933
2-amino-1-(3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295543
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
(2R)-2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119339754
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one (CID 169318495) is (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one is N[C@@H](CO)C(=O)N1CCC2(C1)SCCN2Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one?
The InChIKey is NWHIJQDIJKAZDC-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H23N3O2S/c17-14(11-20)15(21)18-7-6-16(12-18)19(8-9-22-16)10-13-4-2-1-3-5-13/h1-5,14,20H,6-12,17H2/t14-,16?/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one?
(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one has a molecular weight of 321.45 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one is sourced from PubChem (CID 169318495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).