(2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

C18H30N4O2 — CID 97226355

IUPAC(2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCC[C@H](OC1CCCCC1)C(=O)N1CCC(c2n[nH]c(C)n2)CC1
InChIInChI=1S/C18H30N4O2/c1-3-16(24-15-7-5-4-6-8-15)18(23)22-11-9-14(10-12-22)17-19-13(2)20-21-17/h14-16H,3-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyIRBUXZMQUUUYCV-INIZCTEOSA-N
MW334.46 g/mol
LogP2.95
Rot. Bonds5

About (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

(2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 97226355) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID97226355
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCC[C@H](OC1CCCCC1)C(=O)N1CCC(c2n[nH]c(C)n2)CC1
InChIInChI=1S/C18H30N4O2/c1-3-16(24-15-7-5-4-6-8-15)18(23)22-11-9-14(10-12-22)17-19-13(2)20-21-17/h14-16H,3-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyIRBUXZMQUUUYCV-INIZCTEOSA-N
XLogP2.95
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-cyclohexyloxybutan-1-one;hydrochloride
CID 119375428
2-cyclohexyloxy-1-(1-oxo-1,4-thiazinan-4-yl)butan-1-one
CID 86779212
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopentyloxybutan-1-one
CID 119410162
(2R)-2-cyclopentyloxy-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 97213320
2-cyclopentyloxy-1-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 56789506
(1-hydroxycyclopentyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 111565424
2-cyclohexyloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one
CID 120997669
(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidine-3-carboxylic acid
CID 99623318
4-(2-cyclopentyloxybutanoyl)morpholine-2-carboxylic acid
CID 119239391
(2S)-4-[(2S)-2-cyclohexyloxybutanoyl]morpholine-2-carboxylic acid
CID 125118721
(2S)-2-cyclopentyloxy-1-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 95767613
2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 163340299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one (CID 97226355) is (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is CC[C@H](OC1CCCCC1)C(=O)N1CCC(c2n[nH]c(C)n2)CC1.
What is the InChIKey of (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is IRBUXZMQUUUYCV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-3-16(24-15-7-5-4-6-8-15)18(23)22-11-9-14(10-12-22)17-19-13(2)20-21-17/h14-16H,3-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one?
(2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 334.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 97226355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).