6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H27N5O4 — CID 167746238

IUPAC6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CC1CCOCC1)N1CCN(C(=O)C2CCc3n[nH]c(=O)n3C2)CC1
InChIInChI=1S/C18H27N5O4/c24-16(11-13-3-9-27-10-4-13)21-5-7-22(8-6-21)17(25)14-1-2-15-19-20-18(26)23(15)12-14/h13-14H,1-12H2,(H,20,26)
InChIKeyQPHYYVZXSGKIJP-UHFFFAOYSA-N
MW377.45 g/mol
LogP-0.38
Rot. Bonds3

About 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 167746238) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID167746238
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CC1CCOCC1)N1CCN(C(=O)C2CCc3n[nH]c(=O)n3C2)CC1
InChIInChI=1S/C18H27N5O4/c24-16(11-13-3-9-27-10-4-13)21-5-7-22(8-6-21)17(25)14-1-2-15-19-20-18(26)23(15)12-14/h13-14H,1-12H2,(H,20,26)
InChIKeyQPHYYVZXSGKIJP-UHFFFAOYSA-N
XLogP-0.38
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 167746238) is 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(CC1CCOCC1)N1CCN(C(=O)C2CCc3n[nH]c(=O)n3C2)CC1.
What is the InChIKey of 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QPHYYVZXSGKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c24-16(11-13-3-9-27-10-4-13)21-5-7-22(8-6-21)17(25)14-1-2-15-19-20-18(26)23(15)12-14/h13-14H,1-12H2,(H,20,26).
What are the key properties of 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 377.45 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(oxan-4-yl)acetyl]piperazine-1-carbonyl]-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 167746238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).