[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone

C20H28N6O2 — CID 72850320

IUPAC[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C20H28N6O2/c27-20(16-5-11-28-12-6-16)25-8-3-15(4-9-25)19-23-22-18(26(19)17-1-2-17)13-24-10-7-21-14-24/h7,10,14-17H,1-6,8-9,11-13H2
InChIKeyACZVHRMBHVNIER-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.99
Rot. Bonds5

About [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone

[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 72850320) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID72850320
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C20H28N6O2/c27-20(16-5-11-28-12-6-16)25-8-3-15(4-9-25)19-23-22-18(26(19)17-1-2-17)13-24-10-7-21-14-24/h7,10,14-17H,1-6,8-9,11-13H2
InChIKeyACZVHRMBHVNIER-UHFFFAOYSA-N
XLogP1.99
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

propan-2-yl 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72846818
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
CID 72868615
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
CID 72912276
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine
CID 72890876
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 72885815
2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-fluoropyridine
CID 72868380
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
cyclopentyl-[4-[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70786110
4-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidine
CID 72914185
4-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyrimidin-2-amine
CID 72910549
cyclopropyl-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70766585
(4-hydroxyphenyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72876928

Frequently Asked Questions

What is the IUPAC name of [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 72850320) is [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is ACZVHRMBHVNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c27-20(16-5-11-28-12-6-16)25-8-3-15(4-9-25)19-23-22-18(26(19)17-1-2-17)13-24-10-7-21-14-24/h7,10,14-17H,1-6,8-9,11-13H2.
What are the key properties of [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 384.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 72850320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).