[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

C17H26N6O3 — CID 70733530

IUPAC[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C17H26N6O3/c1-12-15(18-11-26-12)17(25)23-6-4-13(5-7-23)16-20-19-14(22(16)3)10-21(2)8-9-24/h11,13,24H,4-10H2,1-3H3
InChIKeyXTGHXKPCUCJELQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.56
Rot. Bonds6

About [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 70733530) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
PubChem CID70733530
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C17H26N6O3/c1-12-15(18-11-26-12)17(25)23-6-4-13(5-7-23)16-20-19-14(22(16)3)10-21(2)8-9-24/h11,13,24H,4-10H2,1-3H3
InChIKeyXTGHXKPCUCJELQ-UHFFFAOYSA-N
XLogP0.56
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (CID 70733530) is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is Cc1ocnc1C(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1.
What is the InChIKey of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is XTGHXKPCUCJELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-12-15(18-11-26-12)17(25)23-6-4-13(5-7-23)16-20-19-14(22(16)3)10-21(2)8-9-24/h11,13,24H,4-10H2,1-3H3.
What are the key properties of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 362.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 70733530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).