[1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone

C20H34N6O — CID 91777536

IUPAC[1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCCn1c(CN2CCC(C(=O)N3CCCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H34N6O/c1-2-26-18(22-23-19(26)16-12-17(21)13-16)14-24-10-6-15(7-11-24)20(27)25-8-4-3-5-9-25/h15-17H,2-14,21H2,1H3
InChIKeyQBBHKDJCZVUKBC-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.73
Rot. Bonds5

About [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone

[1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 91777536) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID91777536
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name[1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCCn1c(CN2CCC(C(=O)N3CCCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H34N6O/c1-2-26-18(22-23-19(26)16-12-17(21)13-16)14-24-10-6-15(7-11-24)20(27)25-8-4-3-5-9-25/h15-17H,2-14,21H2,1H3
InChIKeyQBBHKDJCZVUKBC-UHFFFAOYSA-N
XLogP1.73
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone (CID 91777536) is [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone is CCn1c(CN2CCC(C(=O)N3CCCCC3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is QBBHKDJCZVUKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-2-26-18(22-23-19(26)16-12-17(21)13-16)14-24-10-6-15(7-11-24)20(27)25-8-4-3-5-9-25/h15-17H,2-14,21H2,1H3.
What are the key properties of [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
[1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 374.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 91777536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).