2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone

C17H28N6O2 — CID 72883585

IUPAC2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)N1CCC(CC(=O)N2CCN(C(=O)c3ncn[nH]3)CC2)CC1
InChIInChI=1S/C17H28N6O2/c1-13(2)21-5-3-14(4-6-21)11-15(24)22-7-9-23(10-8-22)17(25)16-18-12-19-20-16/h12-14H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyDQLBRHZDJVMWFQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.60
Rot. Bonds4

About 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone

2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 72883585) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID72883585
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)N1CCC(CC(=O)N2CCN(C(=O)c3ncn[nH]3)CC2)CC1
InChIInChI=1S/C17H28N6O2/c1-13(2)21-5-3-14(4-6-21)11-15(24)22-7-9-23(10-8-22)17(25)16-18-12-19-20-16/h12-14H,3-11H2,1-2H3,(H,18,19,20)
InChIKeyDQLBRHZDJVMWFQ-UHFFFAOYSA-N
XLogP0.60
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;1-(4-ethylpiperidin-1-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 176984732
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72896818
1-(6-propan-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177010419
3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 70745268
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72884084
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 133135434
1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783001
[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 74238123
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
N-[1-(5-methyl-1H-imidazol-2-yl)propyl]-2-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 72847742
2-(3-propan-2-yl-3-azaspiro[5.5]undecan-9-yl)-1-pyrrolidin-1-ylethanone
CID 155880003
2-(1-propan-2-ylpiperidin-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyethanone
CID 176983354

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone (CID 72883585) is 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone is CC(C)N1CCC(CC(=O)N2CCN(C(=O)c3ncn[nH]3)CC2)CC1.
What is the InChIKey of 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is DQLBRHZDJVMWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-13(2)21-5-3-14(4-6-21)11-15(24)22-7-9-23(10-8-22)17(25)16-18-12-19-20-16/h12-14H,3-11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 72883585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).