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

C16H22FN5O4S — CID 167949604

IUPACN-[4-(2-fluorocyclopropanecarbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N=S1(=O)CCC2(CC1)CN(C(=O)C1CC1F)CCO2
InChIInChI=1S/C16H22FN5O4S/c17-13-7-12(13)15(24)21-3-4-26-16(9-21)1-5-27(25,6-2-16)20-14(23)8-22-11-18-10-19-22/h10-13H,1-9H2
InChIKeyYVPYOTQITCCZLU-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.02
Rot. Bonds3

About 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

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 (PubChem CID 167949604) has the molecular formula C16H22FN5O4S and a molecular weight of 399.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(2-fluorocyclopropanecarbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID167949604
Molecular FormulaC16H22FN5O4S
Molecular Weight399.45 g/mol
Exact Mass399.14
IUPAC NameN-[4-(2-fluorocyclopropanecarbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N=S1(=O)CCC2(CC1)CN(C(=O)C1CC1F)CCO2
InChIInChI=1S/C16H22FN5O4S/c17-13-7-12(13)15(24)21-3-4-26-16(9-21)1-5-27(25,6-2-16)20-14(23)8-22-11-18-10-19-22/h10-13H,1-9H2
InChIKeyYVPYOTQITCCZLU-UHFFFAOYSA-N
XLogP0.02
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114651
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 75383166
N-[4-(2-ethenylpyrazole-3-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]butanamide
CID 166285609
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-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
CID 166285542
N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 166433503
2-(1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)cyclobutane-1-carboxamide
CID 122134891
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
(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone
CID 146114622
(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114590
N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
CID 167746828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1cncn1)N=S1(=O)CCC2(CC1)CN(C(=O)C1CC1F)CCO2.
What is the InChIKey of 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?
The InChIKey is YVPYOTQITCCZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O4S/c17-13-7-12(13)15(24)21-3-4-26-16(9-21)1-5-27(25,6-2-16)20-14(23)8-22-11-18-10-19-22/h10-13H,1-9H2.
What are the key properties of 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?
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 has a molecular weight of 399.45 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167949604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).