4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol

C22H33NO2S — CID 178046296

IUPAC4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol
SMILESCCC(CC)(c1ccc(O)cc1)c1nc(CCC(O)C(C)(C)C)c(C)s1
InChIInChI=1S/C22H33NO2S/c1-7-22(8-2,16-9-11-17(24)12-10-16)20-23-18(15(3)26-20)13-14-19(25)21(4,5)6/h9-12,19,24-25H,7-8,13-14H2,1-6H3
InChIKeyAHWIUFOGMJZFRW-UHFFFAOYSA-N
MW375.58 g/mol
LogP5.60
Rot. Bonds7

About 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol

4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol (PubChem CID 178046296) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol
PubChem CID178046296
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC Name4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol
SMILESCCC(CC)(c1ccc(O)cc1)c1nc(CCC(O)C(C)(C)C)c(C)s1
InChIInChI=1S/C22H33NO2S/c1-7-22(8-2,16-9-11-17(24)12-10-16)20-23-18(15(3)26-20)13-14-19(25)21(4,5)6/h9-12,19,24-25H,7-8,13-14H2,1-6H3
InChIKeyAHWIUFOGMJZFRW-UHFFFAOYSA-N
XLogP5.60
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol?
The IUPAC name of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol (CID 178046296) is 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol.
What is the SMILES notation for 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol?
The canonical SMILES for 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol is CCC(CC)(c1ccc(O)cc1)c1nc(CCC(O)C(C)(C)C)c(C)s1.
What is the InChIKey of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol?
The InChIKey is AHWIUFOGMJZFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-7-22(8-2,16-9-11-17(24)12-10-16)20-23-18(15(3)26-20)13-14-19(25)21(4,5)6/h9-12,19,24-25H,7-8,13-14H2,1-6H3.
What are the key properties of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol?
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol has a molecular weight of 375.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-5-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenol is sourced from PubChem (CID 178046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).