N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide

C17H24N4O3S2 — CID 167814155

IUPACN-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
SMILESCc1nsc(N2CCOC3(CCS(=O)(=NC(=O)C(C)C)CC3)C2)c1C#N
InChIInChI=1S/C17H24N4O3S2/c1-12(2)15(22)20-26(23)8-4-17(5-9-26)11-21(6-7-24-17)16-14(10-18)13(3)19-25-16/h12H,4-9,11H2,1-3H3
InChIKeyGOWZDWARPQWHBY-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.34
Rot. Bonds2

About N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide

N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide (PubChem CID 167814155) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
PubChem CID167814155
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC NameN-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
SMILESCc1nsc(N2CCOC3(CCS(=O)(=NC(=O)C(C)C)CC3)C2)c1C#N
InChIInChI=1S/C17H24N4O3S2/c1-12(2)15(22)20-26(23)8-4-17(5-9-26)11-21(6-7-24-17)16-14(10-18)13(3)19-25-16/h12H,4-9,11H2,1-3H3
InChIKeyGOWZDWARPQWHBY-UHFFFAOYSA-N
XLogP2.34
TPSA95.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
The IUPAC name of N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide (CID 167814155) is N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide.
What is the SMILES notation for N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
The canonical SMILES for N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide is Cc1nsc(N2CCOC3(CCS(=O)(=NC(=O)C(C)C)CC3)C2)c1C#N.
What is the InChIKey of N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
The InChIKey is GOWZDWARPQWHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-12(2)15(22)20-26(23)8-4-17(5-9-26)11-21(6-7-24-17)16-14(10-18)13(3)19-25-16/h12H,4-9,11H2,1-3H3.
What are the key properties of N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide has a molecular weight of 396.54 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide is sourced from PubChem (CID 167814155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).