4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole

C22H32N2S — CID 59210176

IUPAC4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole
SMILESCC(C)(C)c1cc(-c2csc(C3CCNCC3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H32N2S/c1-21(2,3)17-11-16(12-18(13-17)22(4,5)6)19-14-25-20(24-19)15-7-9-23-10-8-15/h11-15,23H,7-10H2,1-6H3
InChIKeyKQKYAYQWNLISBM-UHFFFAOYSA-N
MW356.58 g/mol
LogP5.87
Rot. Bonds2

About 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole

4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole (PubChem CID 59210176) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole
PubChem CID59210176
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole
SMILESCC(C)(C)c1cc(-c2csc(C3CCNCC3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H32N2S/c1-21(2,3)17-11-16(12-18(13-17)22(4,5)6)19-14-25-20(24-19)15-7-9-23-10-8-15/h11-15,23H,7-10H2,1-6H3
InChIKeyKQKYAYQWNLISBM-UHFFFAOYSA-N
XLogP5.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole (CID 59210176) is 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole is CC(C)(C)c1cc(-c2csc(C3CCNCC3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole?
The InChIKey is KQKYAYQWNLISBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S/c1-21(2,3)17-11-16(12-18(13-17)22(4,5)6)19-14-25-20(24-19)15-7-9-23-10-8-15/h11-15,23H,7-10H2,1-6H3.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole?
4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole has a molecular weight of 356.58 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-piperidin-4-yl-1,3-thiazole is sourced from PubChem (CID 59210176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).