2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C20H30N4O — CID 97142870

IUPAC2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1[C@H]1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H30N4O/c1-23-13-21-22-19(23)17-3-2-4-24(12-17)18(25)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h13-17H,2-12H2,1H3/t14?,15?,16?,17-,20?/m0/s1
InChIKeyVPJVLALHQSAAFA-FAKMSMKASA-N
MW342.49 g/mol
LogP3.13
Rot. Bonds3

About 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 97142870) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID97142870
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1[C@H]1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H30N4O/c1-23-13-21-22-19(23)17-3-2-4-24(12-17)18(25)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h13-17H,2-12H2,1H3/t14?,15?,16?,17-,20?/m0/s1
InChIKeyVPJVLALHQSAAFA-FAKMSMKASA-N
XLogP3.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756
N-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 94180666
5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
5-chloro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 54876034
2-(1-adamantyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592252
(1-aminocyclohexyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 60964072
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
3-amino-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 55104468
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 121146306
N-[3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 86906203
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 97142870) is 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cn1cnnc1[C@H]1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is VPJVLALHQSAAFA-FAKMSMKASA-N. The full InChI is InChI=1S/C20H30N4O/c1-23-13-21-22-19(23)17-3-2-4-24(12-17)18(25)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h13-17H,2-12H2,1H3/t14?,15?,16?,17-,20?/m0/s1.
What are the key properties of 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 342.49 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97142870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).