2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide

C24H28N4O2S — CID 661305

IUPAC2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide
SMILESCC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
InChIInChI=1S/C24H28N4O2S/c1-23(2,3)16-9-11-24(12-10-16)18(13-25)21(30)28-22(19(24)14-26)31-15-20(29)27-17-7-5-4-6-8-17/h4-8,16,18H,9-12,15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyNFLUXWGKDFCODQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.59
Rot. Bonds4

About 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide

2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide (PubChem CID 661305) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide
PubChem CID661305
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide
SMILESCC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N
InChIInChI=1S/C24H28N4O2S/c1-23(2,3)16-9-11-24(12-10-16)18(13-25)21(30)28-22(19(24)14-26)31-15-20(29)27-17-7-5-4-6-8-17/h4-8,16,18H,9-12,15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyNFLUXWGKDFCODQ-UHFFFAOYSA-N
XLogP4.59
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide (CID 661305) is 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide is CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N.
What is the InChIKey of 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is NFLUXWGKDFCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-23(2,3)16-9-11-24(12-10-16)18(13-25)21(30)28-22(19(24)14-26)31-15-20(29)27-17-7-5-4-6-8-17/h4-8,16,18H,9-12,15H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide?
2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 436.58 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 661305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).