4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole

C18H27N3S — CID 4838460

IUPAC4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCN1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1
InChIInChI=1S/C18H27N3S/c1-20-2-4-21(5-3-20)17-19-16(12-22-17)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3
InChIKeyCIKNPXNQGBQAQX-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.36
Rot. Bonds2

About 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole

4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 4838460) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
PubChem CID4838460
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCN1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1
InChIInChI=1S/C18H27N3S/c1-20-2-4-21(5-3-20)17-19-16(12-22-17)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3
InChIKeyCIKNPXNQGBQAQX-UHFFFAOYSA-N
XLogP3.36
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 4838460) is 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole is CN1CCN(c2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1.
What is the InChIKey of 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is CIKNPXNQGBQAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-20-2-4-21(5-3-20)17-19-16(12-22-17)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,2-11H2,1H3.
What are the key properties of 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 317.50 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 4838460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).