4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole

C23H29NS — CID 2747364

IUPAC4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole
SMILESCC(C)(C)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C23H29NS/c1-22(2,3)19-6-4-18(5-7-19)21-24-20(14-25-21)23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,14-17H,8-13H2,1-3H3
InChIKeyCXCGHYQKLNPOPQ-UHFFFAOYSA-N
MW351.56 g/mol
LogP6.58
Rot. Bonds2

About 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole

4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole (PubChem CID 2747364) has the molecular formula C23H29NS and a molecular weight of 351.56 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole
PubChem CID2747364
Molecular FormulaC23H29NS
Molecular Weight351.56 g/mol
Exact Mass351.20
IUPAC Name4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole
SMILESCC(C)(C)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C23H29NS/c1-22(2,3)19-6-4-18(5-7-19)21-24-20(14-25-21)23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,14-17H,8-13H2,1-3H3
InChIKeyCXCGHYQKLNPOPQ-UHFFFAOYSA-N
XLogP6.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole?
The IUPAC name of 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole (CID 2747364) is 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole is CC(C)(C)c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1.
What is the InChIKey of 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole?
The InChIKey is CXCGHYQKLNPOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NS/c1-22(2,3)19-6-4-18(5-7-19)21-24-20(14-25-21)23-11-15-8-16(12-23)10-17(9-15)13-23/h4-7,14-17H,8-13H2,1-3H3.
What are the key properties of 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole?
4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole has a molecular weight of 351.56 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-(4-tert-butylphenyl)-1,3-thiazole is sourced from PubChem (CID 2747364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).