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

C20H23N5O5S — CID 46950415

IUPAC(3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1OC
InChIInChI=1S/C20H23N5O5S/c1-29-15-7-6-13(9-16(15)30-2)19(26)24-8-4-5-14(11-24)18-17(31(3,27)28)10-21-20-22-12-23-25(18)20/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
InChIKeyRFRXOVBKBLNCMQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.56
Rot. Bonds5

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

(3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (PubChem CID 46950415) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
PubChem CID46950415
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name(3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1OC
InChIInChI=1S/C20H23N5O5S/c1-29-15-7-6-13(9-16(15)30-2)19(26)24-8-4-5-14(11-24)18-17(31(3,27)28)10-21-20-22-12-23-25(18)20/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
InChIKeyRFRXOVBKBLNCMQ-UHFFFAOYSA-N
XLogP1.56
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone (CID 46950415) is (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC(c3c(S(C)(=O)=O)cnc4ncnn34)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
The InChIKey is RFRXOVBKBLNCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-29-15-7-6-13(9-16(15)30-2)19(26)24-8-4-5-14(11-24)18-17(31(3,27)28)10-21-20-22-12-23-25(18)20/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone has a molecular weight of 445.50 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[3-(6-methylsulfonyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46950415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).