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

C19H26N2OS — CID 5025412

IUPAC[4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(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
InChIKeyNBVVNZLNBWSLDL-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.47
Rot. Bonds2

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

[4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 5025412) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID5025412
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(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
InChIKeyNBVVNZLNBWSLDL-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 5025412) is [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NBVVNZLNBWSLDL-UHFFFAOYSA-N. 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.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 330.50 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 5025412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).