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

C19H21N7S — CID 118472611

IUPAC2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
SMILESCc1cc(C2CCCN(Cc3cccn3-c3nccs3)C2)n2ncnc2n1
InChIInChI=1S/C19H21N7S/c1-14-10-17(26-18(23-14)21-13-22-26)15-4-2-7-24(11-15)12-16-5-3-8-25(16)19-20-6-9-27-19/h3,5-6,8-10,13,15H,2,4,7,11-12H2,1H3
InChIKeyMKTTXQBTOXWQFK-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.06
Rot. Bonds4

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

2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole (PubChem CID 118472611) has the molecular formula C19H21N7S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
PubChem CID118472611
Molecular FormulaC19H21N7S
Molecular Weight379.49 g/mol
Exact Mass379.16
IUPAC Name2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
SMILESCc1cc(C2CCCN(Cc3cccn3-c3nccs3)C2)n2ncnc2n1
InChIInChI=1S/C19H21N7S/c1-14-10-17(26-18(23-14)21-13-22-26)15-4-2-7-24(11-15)12-16-5-3-8-25(16)19-20-6-9-27-19/h3,5-6,8-10,13,15H,2,4,7,11-12H2,1H3
InChIKeyMKTTXQBTOXWQFK-UHFFFAOYSA-N
XLogP3.06
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The IUPAC name of 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole (CID 118472611) is 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole is Cc1cc(C2CCCN(Cc3cccn3-c3nccs3)C2)n2ncnc2n1.
What is the InChIKey of 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The InChIKey is MKTTXQBTOXWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S/c1-14-10-17(26-18(23-14)21-13-22-26)15-4-2-7-24(11-15)12-16-5-3-8-25(16)19-20-6-9-27-19/h3,5-6,8-10,13,15H,2,4,7,11-12H2,1H3.
What are the key properties of 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole has a molecular weight of 379.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole is sourced from PubChem (CID 118472611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).