[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone

C21H23N5O4S — CID 16670350

IUPAC[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCCC(c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-11-30-17-8-6-15(7-9-17)20(27)25-10-4-5-16(13-25)19-18(31(2,28)29)12-22-21-23-14-24-26(19)21/h3,6-9,12,14,16H,1,4-5,10-11,13H2,2H3
InChIKeyWYUSIUPVNBZOQL-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.11
Rot. Bonds6

About [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone

[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone (PubChem CID 16670350) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
PubChem CID16670350
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCCC(c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-11-30-17-8-6-15(7-9-17)20(27)25-10-4-5-16(13-25)19-18(31(2,28)29)12-22-21-23-14-24-26(19)21/h3,6-9,12,14,16H,1,4-5,10-11,13H2,2H3
InChIKeyWYUSIUPVNBZOQL-UHFFFAOYSA-N
XLogP2.11
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone (CID 16670350) is [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCCC(c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1.
What is the InChIKey of [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is WYUSIUPVNBZOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-3-11-30-17-8-6-15(7-9-17)20(27)25-10-4-5-16(13-25)19-18(31(2,28)29)12-22-21-23-14-24-26(19)21/h3,6-9,12,14,16H,1,4-5,10-11,13H2,2H3.
What are the key properties of [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone has a molecular weight of 441.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 16670350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).