1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

C19H31N5O3 — CID 56721425

IUPAC1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCCn1c(CC2CCN(C(=O)CN3CCCCCC3=O)CC2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-3-24-16(20-21(2)19(24)27)13-15-8-11-22(12-9-15)18(26)14-23-10-6-4-5-7-17(23)25/h15H,3-14H2,1-2H3
InChIKeyUGQWFYBGAHPLJA-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.79
Rot. Bonds5

About 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 56721425) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID56721425
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCCn1c(CC2CCN(C(=O)CN3CCCCCC3=O)CC2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-3-24-16(20-21(2)19(24)27)13-15-8-11-22(12-9-15)18(26)14-23-10-6-4-5-7-17(23)25/h15H,3-14H2,1-2H3
InChIKeyUGQWFYBGAHPLJA-UHFFFAOYSA-N
XLogP0.79
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 56721425) is 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is CCn1c(CC2CCN(C(=O)CN3CCCCCC3=O)CC2)nn(C)c1=O.
What is the InChIKey of 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is UGQWFYBGAHPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-24-16(20-21(2)19(24)27)13-15-8-11-22(12-9-15)18(26)14-23-10-6-4-5-7-17(23)25/h15H,3-14H2,1-2H3.
What are the key properties of 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 377.49 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 56721425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).