1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one

C26H31NO4S — CID 165116408

IUPAC1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
SMILESCOc1ccc(-c2nc(C(C)C)c(CCC(=O)c3ccc(OCCCO)c(C)c3)s2)cc1
InChIInChI=1S/C26H31NO4S/c1-17(2)25-24(32-26(27-25)19-6-9-21(30-4)10-7-19)13-11-22(29)20-8-12-23(18(3)16-20)31-15-5-14-28/h6-10,12,16-17,28H,5,11,13-15H2,1-4H3
InChIKeyMLHVZAILUDHYBH-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.83
Rot. Bonds11

About 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one

1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one (PubChem CID 165116408) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
PubChem CID165116408
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Name1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
SMILESCOc1ccc(-c2nc(C(C)C)c(CCC(=O)c3ccc(OCCCO)c(C)c3)s2)cc1
InChIInChI=1S/C26H31NO4S/c1-17(2)25-24(32-26(27-25)19-6-9-21(30-4)10-7-19)13-11-22(29)20-8-12-23(18(3)16-20)31-15-5-14-28/h6-10,12,16-17,28H,5,11,13-15H2,1-4H3
InChIKeyMLHVZAILUDHYBH-UHFFFAOYSA-N
XLogP5.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate
CID 69175429
2-[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418252
1-[4-(2-hydroxyethoxy)-3-methylphenyl]-3-(2-naphthalen-2-yl-4-propan-2-yl-1,3-thiazol-5-yl)propan-1-ol
CID 165402210
ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 67418405
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723146
1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one
CID 58230327
[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate
CID 87392228
2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid
CID 67153653
2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid
CID 69077844
2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid
CID 67417573
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-1-enyl]phenoxy]ethanol
CID 166026967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one (CID 165116408) is 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one is COc1ccc(-c2nc(C(C)C)c(CCC(=O)c3ccc(OCCCO)c(C)c3)s2)cc1.
What is the InChIKey of 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is MLHVZAILUDHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-17(2)25-24(32-26(27-25)19-6-9-21(30-4)10-7-19)13-11-22(29)20-8-12-23(18(3)16-20)31-15-5-14-28/h6-10,12,16-17,28H,5,11,13-15H2,1-4H3.
What are the key properties of 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one?
1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 453.60 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 165116408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).