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

C19H27N2OS+ — CID 7121965

IUPAC[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H26N2OS/c22-18(17-2-1-7-23-17)20-3-5-21(6-4-20)19-11-14-8-15(12-19)10-16(9-14)13-19/h1-2,7,14-16H,3-6,8-13H2/p+1
InChIKeyNBVVNZLNBWSLDL-UHFFFAOYSA-O
MW331.50 g/mol
LogP2.06
Rot. Bonds2

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

[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 7121965) has the molecular formula C19H27N2OS+ and a molecular weight of 331.50 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID7121965
Molecular FormulaC19H27N2OS+
Molecular Weight331.50 g/mol
Exact Mass331.18
IUPAC Name[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H26N2OS/c22-18(17-2-1-7-23-17)20-3-5-21(6-4-20)19-11-14-8-15(12-19)10-16(9-14)13-19/h1-2,7,14-16H,3-6,8-13H2/p+1
InChIKeyNBVVNZLNBWSLDL-UHFFFAOYSA-O
XLogP2.06
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 764441
2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545376
N-(1-adamantylmethyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27845585
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
CID 20723386
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(4-fluorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4278815
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 7121965) is [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NBVVNZLNBWSLDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2OS/c22-18(17-2-1-7-23-17)20-3-5-21(6-4-20)19-11-14-8-15(12-19)10-16(9-14)13-19/h1-2,7,14-16H,3-6,8-13H2/p+1.
What are the key properties of [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 331.50 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7121965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).