2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H29N3OS — CID 8513676

IUPAC2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H29N3OS/c25-20(24-7-5-23(6-8-24)19-3-1-2-4-22-19)15-26-21-12-16-9-17(13-21)11-18(10-16)14-21/h1-4,16-18H,5-15H2
InChIKeyWOJUWYZRGBBBIT-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.43
Rot. Bonds4

About 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8513676) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID8513676
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H29N3OS/c25-20(24-7-5-23(6-8-24)19-3-1-2-4-22-19)15-26-21-12-16-9-17(13-21)11-18(10-16)14-21/h1-4,16-18H,5-15H2
InChIKeyWOJUWYZRGBBBIT-UHFFFAOYSA-N
XLogP3.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55935852
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55479377
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46557397
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78768459

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 8513676) is 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CSC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WOJUWYZRGBBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c25-20(24-7-5-23(6-8-24)19-3-1-2-4-22-19)15-26-21-12-16-9-17(13-21)11-18(10-16)14-21/h1-4,16-18H,5-15H2.
What are the key properties of 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 371.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8513676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).