5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole

C21H30N6S — CID 123265422

IUPAC5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole
SMILESCc1cc(C2CCCN(C(c3cnc(C)s3)C(C)C(C)C)C2)n2ncnc2n1
InChIInChI=1S/C21H30N6S/c1-13(2)15(4)20(19-10-22-16(5)28-19)26-8-6-7-17(11-26)18-9-14(3)25-21-23-12-24-27(18)21/h9-10,12-13,15,17,20H,6-8,11H2,1-5H3
InChIKeyLUSIZUPEUMIEOQ-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.41
Rot. Bonds5

About 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole

5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole (PubChem CID 123265422) has the molecular formula C21H30N6S and a molecular weight of 398.58 g/mol. Its IUPAC name is 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole
PubChem CID123265422
Molecular FormulaC21H30N6S
Molecular Weight398.58 g/mol
Exact Mass398.23
IUPAC Name5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole
SMILESCc1cc(C2CCCN(C(c3cnc(C)s3)C(C)C(C)C)C2)n2ncnc2n1
InChIInChI=1S/C21H30N6S/c1-13(2)15(4)20(19-10-22-16(5)28-19)26-8-6-7-17(11-26)18-9-14(3)25-21-23-12-24-27(18)21/h9-10,12-13,15,17,20H,6-8,11H2,1-5H3
InChIKeyLUSIZUPEUMIEOQ-UHFFFAOYSA-N
XLogP4.41
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole (CID 123265422) is 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole is Cc1cc(C2CCCN(C(c3cnc(C)s3)C(C)C(C)C)C2)n2ncnc2n1.
What is the InChIKey of 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole?
The InChIKey is LUSIZUPEUMIEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6S/c1-13(2)15(4)20(19-10-22-16(5)28-19)26-8-6-7-17(11-26)18-9-14(3)25-21-23-12-24-27(18)21/h9-10,12-13,15,17,20H,6-8,11H2,1-5H3.
What are the key properties of 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole?
5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole has a molecular weight of 398.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dimethyl-1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]butyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 123265422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).