1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C18H25N3OS — CID 18138918

IUPAC1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3OS/c22-16(18-10-13-7-14(11-18)9-15(8-13)12-18)20-2-4-21(5-3-20)17-19-1-6-23-17/h1,6,13-15H,2-5,7-12H2
InChIKeyCXTMBWBHTXAOFX-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.01
Rot. Bonds2

About 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 18138918) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID18138918
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3OS/c22-16(18-10-13-7-14(11-18)9-15(8-13)12-18)20-2-4-21(5-3-20)17-19-1-6-23-17/h1,6,13-15H,2-5,7-12H2
InChIKeyCXTMBWBHTXAOFX-UHFFFAOYSA-N
XLogP3.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 18138918) is 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is CXTMBWBHTXAOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c22-16(18-10-13-7-14(11-18)9-15(8-13)12-18)20-2-4-21(5-3-20)17-19-1-6-23-17/h1,6,13-15H,2-5,7-12H2.
What are the key properties of 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 331.49 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 18138918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).