5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C19H33N5O2 — CID 91920112

IUPAC5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCN(C(=O)CN3CCCCCC3)CC2)nn(C)c1=O
InChIInChI=1S/C19H33N5O2/c1-15(2)24-18(20-21(3)19(24)26)16-8-12-23(13-9-16)17(25)14-22-10-6-4-5-7-11-22/h15-16H,4-14H2,1-3H3
InChIKeyGEDKMIKPXNUZHL-UHFFFAOYSA-N
MW363.51 g/mol
LogP1.74
Rot. Bonds4

About 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 91920112) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID91920112
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Name5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCN(C(=O)CN3CCCCCC3)CC2)nn(C)c1=O
InChIInChI=1S/C19H33N5O2/c1-15(2)24-18(20-21(3)19(24)26)16-8-12-23(13-9-16)17(25)14-22-10-6-4-5-7-11-22/h15-16H,4-14H2,1-3H3
InChIKeyGEDKMIKPXNUZHL-UHFFFAOYSA-N
XLogP1.74
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
CID 72854261
6-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 25498346
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217
ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 90542981
2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 90650761
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541228
2-piperidin-1-yl-1-(3-propan-2-ylazetidin-1-yl)ethanone
CID 177010544
2-methyl-5-[1-(1-methyltriazole-4-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541316
2-[4-(1-aminoethyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 63595543
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 91920112) is 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCN(C(=O)CN3CCCCCC3)CC2)nn(C)c1=O.
What is the InChIKey of 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is GEDKMIKPXNUZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-15(2)24-18(20-21(3)19(24)26)16-8-12-23(13-9-16)17(25)14-22-10-6-4-5-7-11-22/h15-16H,4-14H2,1-3H3.
What are the key properties of 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 363.51 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(azepan-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 91920112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).