[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C20H26N2O4S — CID 55871645

IUPAC[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1ccc(OCC(O)CN2CCN(C(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C20H26N2O4S/c1-15-3-8-19(27-15)20(24)22-11-9-21(10-12-22)13-16(23)14-26-18-6-4-17(25-2)5-7-18/h3-8,16,23H,9-14H2,1-2H3
InChIKeyCSHNCXMWYNVBSR-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.26
Rot. Bonds7

About [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 55871645) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID55871645
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1ccc(OCC(O)CN2CCN(C(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C20H26N2O4S/c1-15-3-8-19(27-15)20(24)22-11-9-21(10-12-22)13-16(23)14-26-18-6-4-17(25-2)5-7-18/h3-8,16,23H,9-14H2,1-2H3
InChIKeyCSHNCXMWYNVBSR-UHFFFAOYSA-N
XLogP2.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 111476671
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
CID 55462369
[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 78849337
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 55871645) is [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is COc1ccc(OCC(O)CN2CCN(C(=O)c3ccc(C)s3)CC2)cc1.
What is the InChIKey of [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is CSHNCXMWYNVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-15-3-8-19(27-15)20(24)22-11-9-21(10-12-22)13-16(23)14-26-18-6-4-17(25-2)5-7-18/h3-8,16,23H,9-14H2,1-2H3.
What are the key properties of [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 390.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55871645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).