4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide

C20H28N4O2S — CID 146114303

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide
SMILESCc1c(CN2CCOC3(CCS(=O)(=Nc4ccccc4)CC3)C2)cnn1C
InChIInChI=1S/C20H28N4O2S/c1-17-18(14-21-23(17)2)15-24-10-11-26-20(16-24)8-12-27(25,13-9-20)22-19-6-4-3-5-7-19/h3-7,14H,8-13,15-16H2,1-2H3
InChIKeyRTYKJENNMHBCTG-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.89
Rot. Bonds3

About 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide

4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide (PubChem CID 146114303) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide
PubChem CID146114303
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide
SMILESCc1c(CN2CCOC3(CCS(=O)(=Nc4ccccc4)CC3)C2)cnn1C
InChIInChI=1S/C20H28N4O2S/c1-17-18(14-21-23(17)2)15-24-10-11-26-20(16-24)8-12-27(25,13-9-20)22-19-6-4-3-5-7-19/h3-7,14H,8-13,15-16H2,1-2H3
InChIKeyRTYKJENNMHBCTG-UHFFFAOYSA-N
XLogP2.89
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide (CID 146114303) is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide is Cc1c(CN2CCOC3(CCS(=O)(=Nc4ccccc4)CC3)C2)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide?
The InChIKey is RTYKJENNMHBCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-17-18(14-21-23(17)2)15-24-10-11-26-20(16-24)8-12-27(25,13-9-20)22-19-6-4-3-5-7-19/h3-7,14H,8-13,15-16H2,1-2H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide?
4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide has a molecular weight of 388.54 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide is sourced from PubChem (CID 146114303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).