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

C21H23N5O4S — CID 95797642

IUPAC[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-12-30-17-6-4-16(5-7-17)20(27)25-10-8-15(9-11-25)19-18(31(2,28)29)13-22-21-23-14-24-26(19)21/h3-7,13-15H,1,8-12H2,2H3
InChIKeyCKGIQNXNNFMTMH-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.11
Rot. Bonds6

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

[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone (PubChem CID 95797642) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
PubChem CID95797642
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-12-30-17-6-4-16(5-7-17)20(27)25-10-8-15(9-11-25)19-18(31(2,28)29)13-22-21-23-14-24-26(19)21/h3-7,13-15H,1,8-12H2,2H3
InChIKeyCKGIQNXNNFMTMH-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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Related Compounds

furan-2-yl-[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 16670400
[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 46958948
(5-cyclopropyl-2-methylfuran-3-yl)-[4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 95797639
[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
1-(4-prop-2-enoxybenzoyl)piperidine-4-carbohydrazide
CID 54794178
[(3R)-3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(5-propylfuran-2-yl)methanone
CID 95797648
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
N-(5-methyl-2-pyridinyl)-1-(4-prop-2-enoxybenzoyl)piperidine-4-carboxamide
CID 55810081
(2-methoxy-7-azaspiro[3.5]nonan-7-yl)-(4-prop-2-enoxyphenyl)methanone
CID 131690314
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55570724
4-(1H-indol-3-yl)-1-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butan-1-one
CID 46950422

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone (CID 95797642) is [4-(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 [4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-(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)N2CCC(c3c(S(C)(=O)=O)cnc4ncnn34)CC2)cc1.
What is the InChIKey of [4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
The InChIKey is CKGIQNXNNFMTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-3-12-30-17-6-4-16(5-7-17)20(27)25-10-8-15(9-11-25)19-18(31(2,28)29)13-22-21-23-14-24-26(19)21/h3-7,13-15H,1,8-12H2,2H3.
What are the key properties of [4-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone?
[4-(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 [4-(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 95797642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).