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

C18H20N2S — CID 4822798

IUPAC4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole
SMILESc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)nc1
InChIInChI=1S/C18H20N2S/c1-2-4-19-15(3-1)17-20-16(11-21-17)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2
InChIKeyVSQCABSXAOMJPY-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.67
Rot. Bonds2

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

4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole (PubChem CID 4822798) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole
PubChem CID4822798
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole
SMILESc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)nc1
InChIInChI=1S/C18H20N2S/c1-2-4-19-15(3-1)17-20-16(11-21-17)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2
InChIKeyVSQCABSXAOMJPY-UHFFFAOYSA-N
XLogP4.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole?
The IUPAC name of 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole (CID 4822798) is 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole?
The canonical SMILES for 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole is c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)nc1.
What is the InChIKey of 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole?
The InChIKey is VSQCABSXAOMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-4-19-15(3-1)17-20-16(11-21-17)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,11-14H,5-10H2.
What are the key properties of 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole?
4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole has a molecular weight of 296.44 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-pyridin-2-yl-1,3-thiazole is sourced from PubChem (CID 4822798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).