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

C18H31N5O3 — CID 70754917

IUPAC[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)C3CCOCC3)CC2)n1C
InChIInChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3
InChIKeySIVMUYKSKDPSDE-UHFFFAOYSA-N
MW365.48 g/mol
LogP0.37
Rot. Bonds6

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

[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 70754917) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-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]-(oxan-4-yl)methanone
PubChem CID70754917
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)C3CCOCC3)CC2)n1C
InChIInChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3
InChIKeySIVMUYKSKDPSDE-UHFFFAOYSA-N
XLogP0.37
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

2-[({5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70740870
4-({5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70757749
[3-[4-Methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 70766722
2-[methyl({4-methyl-5-[1-(4-methylpentanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70768671
2-[methyl({4-methyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70776891
1-({5-[1-(cyclopropylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
CID 70715452
butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70773602
(5S)-1-methyl-5-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]piperidin-2-one
CID 97915236
4-({4-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 72862320
3-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol
CID 70741819
{4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanol
CID 118776338
4-{[4-methyl-5-(1-propionylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 119067830

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]-(oxan-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]-(oxan-4-yl)methanone (CID 70754917) is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-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]-(oxan-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]-(oxan-4-yl)methanone is CN(CCO)Cc1nnc(C2CCN(C(=O)C3CCOCC3)CC2)n1C.
What is the InChIKey of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is SIVMUYKSKDPSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3.
What are the key properties of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(oxan-4-yl)methanone is sourced from PubChem (CID 70754917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).