7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H22N6O2S — CID 56707452

IUPAC7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCn1c(C2CCCNC2)nn(Cc2cc(=O)n3cc(C)sc3n2)c1=O
InChIInChI=1S/C17H22N6O2S/c1-3-21-15(12-5-4-6-18-8-12)20-23(17(21)25)10-13-7-14(24)22-9-11(2)26-16(22)19-13/h7,9,12,18H,3-6,8,10H2,1-2H3
InChIKeyGUDIXIKZFAKDMT-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.96
Rot. Bonds4

About 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 56707452) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID56707452
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCn1c(C2CCCNC2)nn(Cc2cc(=O)n3cc(C)sc3n2)c1=O
InChIInChI=1S/C17H22N6O2S/c1-3-21-15(12-5-4-6-18-8-12)20-23(17(21)25)10-13-7-14(24)22-9-11(2)26-16(22)19-13/h7,9,12,18H,3-6,8,10H2,1-2H3
InChIKeyGUDIXIKZFAKDMT-UHFFFAOYSA-N
XLogP0.96
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 56707452) is 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCn1c(C2CCCNC2)nn(Cc2cc(=O)n3cc(C)sc3n2)c1=O.
What is the InChIKey of 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GUDIXIKZFAKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-3-21-15(12-5-4-6-18-8-12)20-23(17(21)25)10-13-7-14(24)22-9-11(2)26-16(22)19-13/h7,9,12,18H,3-6,8,10H2,1-2H3.
What are the key properties of 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 374.47 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 56707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).