(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one

C17H24N2O4S — CID 146114585

IUPAC(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)[C@@H](O)Cc1ccccc1)CCO2
InChIInChI=1S/C17H24N2O4S/c18-24(22)10-6-17(7-11-24)13-19(8-9-23-17)16(21)15(20)12-14-4-2-1-3-5-14/h1-5,15,18,20H,6-13H2/t15-,17?,24?/m0/s1
InChIKeyQTXJMJQOZDSFDC-LCVZGFTISA-N
MW352.46 g/mol
LogP1.03
Rot. Bonds3

About (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one

(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one (PubChem CID 146114585) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
PubChem CID146114585
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)[C@@H](O)Cc1ccccc1)CCO2
InChIInChI=1S/C17H24N2O4S/c18-24(22)10-6-17(7-11-24)13-19(8-9-23-17)16(21)15(20)12-14-4-2-1-3-5-14/h1-5,15,18,20H,6-13H2/t15-,17?,24?/m0/s1
InChIKeyQTXJMJQOZDSFDC-LCVZGFTISA-N
XLogP1.03
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114596
2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114594
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767
N-[2-(dimethylamino)-3-phenylpropyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 86771103
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119294272
(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114590
N-(cyanomethyl)-2-[4-[(2R)-2-methyl-3-phenylpropanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 154787402
(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
CID 146114578
9-(1-cyclopropyl-2-phenylethyl)-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 118562468
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 146114368
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one (CID 146114585) is (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one is [H]N=S1(=O)CCC2(CC1)CN(C(=O)[C@@H](O)Cc1ccccc1)CCO2.
What is the InChIKey of (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one?
The InChIKey is QTXJMJQOZDSFDC-LCVZGFTISA-N. The full InChI is InChI=1S/C17H24N2O4S/c18-24(22)10-6-17(7-11-24)13-19(8-9-23-17)16(21)15(20)12-14-4-2-1-3-5-14/h1-5,15,18,20H,6-13H2/t15-,17?,24?/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one?
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one has a molecular weight of 352.46 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 146114585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).