(3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol

C16H21NO2S — CID 125488996

IUPAC(3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol
SMILESCC[C@@H](c1ccc(OC)cc1)[C@@](O)(CC)c1nccs1
InChIInChI=1S/C16H21NO2S/c1-4-14(12-6-8-13(19-3)9-7-12)16(18,5-2)15-17-10-11-20-15/h6-11,14,18H,4-5H2,1-3H3/t14-,16-/m0/s1
InChIKeyQXXAMXSCRHWOIX-HOCLYGCPSA-N
MW291.42 g/mol
LogP3.94
Rot. Bonds6

About (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol

(3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol (PubChem CID 125488996) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol
PubChem CID125488996
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol
SMILESCC[C@@H](c1ccc(OC)cc1)[C@@](O)(CC)c1nccs1
InChIInChI=1S/C16H21NO2S/c1-4-14(12-6-8-13(19-3)9-7-12)16(18,5-2)15-17-10-11-20-15/h6-11,14,18H,4-5H2,1-3H3/t14-,16-/m0/s1
InChIKeyQXXAMXSCRHWOIX-HOCLYGCPSA-N
XLogP3.94
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(4-methoxyphenyl)-3-pyridin-2-ylpentan-3-ol
CID 125488147
2-ethyl-3-hydroxy-3-(4-methoxyphenyl)pentanoic acid
CID 62396819
ethane;2-(2-methylbutan-2-yl)-1,3-thiazole
CID 143011926
2-ethyl-1-(4-methoxyphenyl)butane-1,2-diol
CID 103449306
2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 57476546
2-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 17034258
(2S,3R)-3-(4-methoxyphenyl)-2-pyridin-2-ylpentan-3-ol
CID 125488191
(2R,3R)-2-(4-methoxyphenyl)-3-pyridin-2-ylpentan-2-ol
CID 125488478
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-(1,3-thiazol-2-yl)propan-1-ol
CID 19101638
1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
CID 3027738
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
CID 10599

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol?
The IUPAC name of (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol (CID 125488996) is (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol is CC[C@@H](c1ccc(OC)cc1)[C@@](O)(CC)c1nccs1.
What is the InChIKey of (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol?
The InChIKey is QXXAMXSCRHWOIX-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-14(12-6-8-13(19-3)9-7-12)16(18,5-2)15-17-10-11-20-15/h6-11,14,18H,4-5H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol?
(3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol has a molecular weight of 291.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methoxyphenyl)-3-(1,3-thiazol-2-yl)hexan-3-ol is sourced from PubChem (CID 125488996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).