1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol

C24H28FN3O2S — CID 42895134

IUPAC1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
SMILESOC(COCc1ccccc1F)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H28FN3O2S/c25-23-9-5-4-8-20(23)16-30-17-22(29)15-28-12-10-27(11-13-28)14-21-18-31-24(26-21)19-6-2-1-3-7-19/h1-9,18,22,29H,10-17H2
InChIKeyKIDIYVLRXBVMKJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.64
Rot. Bonds9

About 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol

1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 42895134) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID42895134
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC Name1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
SMILESOC(COCc1ccccc1F)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H28FN3O2S/c25-23-9-5-4-8-20(23)16-30-17-22(29)15-28-12-10-27(11-13-28)14-21-18-31-24(26-21)19-6-2-1-3-7-19/h1-9,18,22,29H,10-17H2
InChIKeyKIDIYVLRXBVMKJ-UHFFFAOYSA-N
XLogP3.64
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol (CID 42895134) is 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol is OC(COCc1ccccc1F)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is KIDIYVLRXBVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c25-23-9-5-4-8-20(23)16-30-17-22(29)15-28-12-10-27(11-13-28)14-21-18-31-24(26-21)19-6-2-1-3-7-19/h1-9,18,22,29H,10-17H2.
What are the key properties of 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol?
1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 441.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methoxy]-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42895134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).