(5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C16H25N3O2S — CID 71976200

IUPAC(5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCOc1c(C(=O)N2CCSC3(CCCCC3)C2)c(C)nn1C
InChIInChI=1S/C16H25N3O2S/c1-12-13(15(21-3)18(2)17-12)14(20)19-9-10-22-16(11-19)7-5-4-6-8-16/h4-11H2,1-3H3
InChIKeyTUENAZIFIGVLPW-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.63
Rot. Bonds2

About (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone

(5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 71976200) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID71976200
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCOc1c(C(=O)N2CCSC3(CCCCC3)C2)c(C)nn1C
InChIInChI=1S/C16H25N3O2S/c1-12-13(15(21-3)18(2)17-12)14(20)19-9-10-22-16(11-19)7-5-4-6-8-16/h4-11H2,1-3H3
InChIKeyTUENAZIFIGVLPW-UHFFFAOYSA-N
XLogP2.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 71976200) is (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone is COc1c(C(=O)N2CCSC3(CCCCC3)C2)c(C)nn1C.
What is the InChIKey of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is TUENAZIFIGVLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-12-13(15(21-3)18(2)17-12)14(20)19-9-10-22-16(11-19)7-5-4-6-8-16/h4-11H2,1-3H3.
What are the key properties of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
(5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 323.46 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,3-dimethylpyrazol-4-yl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 71976200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).