N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide

C17H26N4O5S — CID 166285666

IUPACN-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide
SMILESC[C@H](O)C(=O)N1CCOC2(CCS(=O)(=NC(=O)Cc3cncn3C)CC2)C1
InChIInChI=1S/C17H26N4O5S/c1-13(22)16(24)21-5-6-26-17(11-21)3-7-27(25,8-4-17)19-15(23)9-14-10-18-12-20(14)2/h10,12-13,22H,3-9,11H2,1-2H3/t13-,17?,27?/m0/s1
InChIKeyREEUHPZNYLQJAX-GLCLQPGPSA-N
MW398.49 g/mol
LogP-0.27
Rot. Bonds3

About N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide

N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide (PubChem CID 166285666) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide
PubChem CID166285666
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide
SMILESC[C@H](O)C(=O)N1CCOC2(CCS(=O)(=NC(=O)Cc3cncn3C)CC2)C1
InChIInChI=1S/C17H26N4O5S/c1-13(22)16(24)21-5-6-26-17(11-21)3-7-27(25,8-4-17)19-15(23)9-14-10-18-12-20(14)2/h10,12-13,22H,3-9,11H2,1-2H3/t13-,17?,27?/m0/s1
InChIKeyREEUHPZNYLQJAX-GLCLQPGPSA-N
XLogP-0.27
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
CID 166285542
N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
CID 167805812
N-[4-(2-fluorocyclopropanecarbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 167949604
N-[4-(2-ethenylpyrazole-3-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]butanamide
CID 166285609
N-(4-acetyl-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene)-1-(3-methyl-1,2-oxazol-5-yl)cyclopropane-1-carboxamide
CID 166272137
2-[(3-methylimidazol-4-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112690593
N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
CID 167746828
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 75383166
[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114652
3-methyl-1-[10-[(3-methylimidazol-4-yl)methyl]-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]butan-1-one
CID 171318253
2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114596
(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone
CID 146114622

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide?
The IUPAC name of N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide (CID 166285666) is N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide.
What is the SMILES notation for N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide?
The canonical SMILES for N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide is C[C@H](O)C(=O)N1CCOC2(CCS(=O)(=NC(=O)Cc3cncn3C)CC2)C1.
What is the InChIKey of N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide?
The InChIKey is REEUHPZNYLQJAX-GLCLQPGPSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-13(22)16(24)21-5-6-26-17(11-21)3-7-27(25,8-4-17)19-15(23)9-14-10-18-12-20(14)2/h10,12-13,22H,3-9,11H2,1-2H3/t13-,17?,27?/m0/s1.
What are the key properties of N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide?
N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide has a molecular weight of 398.49 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide is sourced from PubChem (CID 166285666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).