ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol

C22H25N3O3S — CID 134443237

IUPACethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol
SMILESCCOC(O)c1sc(N2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-27-21(26)20-19(24-22(29-20)25-14-12-23-13-15-25)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,21,23,26H,2,12-15H2,1H3
InChIKeyZOBHEKDMAWOKBK-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.04
Rot. Bonds7

About ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol

ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol (PubChem CID 134443237) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Nameethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol
PubChem CID134443237
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol
SMILESCCOC(O)c1sc(N2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-2-27-21(26)20-19(24-22(29-20)25-14-12-23-13-15-25)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,21,23,26H,2,12-15H2,1H3
InChIKeyZOBHEKDMAWOKBK-UHFFFAOYSA-N
XLogP4.04
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol?
The IUPAC name of ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol (CID 134443237) is ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol?
The canonical SMILES for ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol is CCOC(O)c1sc(N2CCNCC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol?
The InChIKey is ZOBHEKDMAWOKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-27-21(26)20-19(24-22(29-20)25-14-12-23-13-15-25)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,21,23,26H,2,12-15H2,1H3.
What are the key properties of ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol?
ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol has a molecular weight of 411.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-(4-phenoxyphenyl)-2-piperazin-1-yl-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 134443237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).