2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone

C21H23N7OS — CID 24544566

IUPAC2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23N7OS/c1-12-15(13(2)28-21(23-12)25-20(22)26-28)11-18(29)27-9-7-14(8-10-27)19-24-16-5-3-4-6-17(16)30-19/h3-6,14H,7-11H2,1-2H3,(H2,22,26)
InChIKeyLIQOSORTAXRAIP-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.88
Rot. Bonds3

About 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 24544566) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID24544566
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23N7OS/c1-12-15(13(2)28-21(23-12)25-20(22)26-28)11-18(29)27-9-7-14(8-10-27)19-24-16-5-3-4-6-17(16)30-19/h3-6,14H,7-11H2,1-2H3,(H2,22,26)
InChIKeyLIQOSORTAXRAIP-UHFFFAOYSA-N
XLogP2.88
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 41367930
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(4R)-4-propylazepan-1-yl]ethanone
CID 94823059
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 55518617
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134016033
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone (CID 24544566) is 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone is Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is LIQOSORTAXRAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-12-15(13(2)28-21(23-12)25-20(22)26-28)11-18(29)27-9-7-14(8-10-27)19-24-16-5-3-4-6-17(16)30-19/h3-6,14H,7-11H2,1-2H3,(H2,22,26).
What are the key properties of 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 421.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 24544566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).