[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone

C19H26N2OS — CID 764441

IUPAC[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C19H26N2OS/c22-19(17-2-1-7-23-17)21-5-3-20(4-6-21)18-15-9-13-8-14(11-15)12-16(18)10-13/h1-2,7,13-16,18H,3-6,8-12H2
InChIKeyVEKQJSSAEBLXKR-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.33
Rot. Bonds2

About [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 764441) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID764441
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C19H26N2OS/c22-19(17-2-1-7-23-17)21-5-3-20(4-6-21)18-15-9-13-8-14(11-15)12-16(18)10-13/h1-2,7,13-16,18H,3-6,8-12H2
InChIKeyVEKQJSSAEBLXKR-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7121965
[4-(azetidin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 66203885
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545376
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
[4-(9H-fluoren-9-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2746394
[4-(chloromethylsulfonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 63664693
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
(4-morpholin-4-ylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1256130
[4-(5-phenylpyrazolidin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 75950255
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 764441) is [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VEKQJSSAEBLXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c22-19(17-2-1-7-23-17)21-5-3-20(4-6-21)18-15-9-13-8-14(11-15)12-16(18)10-13/h1-2,7,13-16,18H,3-6,8-12H2.
What are the key properties of [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 330.50 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 764441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).