1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol

C22H25FN2OS — CID 141109432

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
SMILESCC(CN1CCN(c2ccccc2)CC1)C(O)c1csc2ccc(F)cc12
InChIInChI=1S/C22H25FN2OS/c1-16(22(26)20-15-27-21-8-7-17(23)13-19(20)21)14-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13,15-16,22,26H,9-12,14H2,1H3
InChIKeyRTFKERCDBOFHHQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.53
Rot. Bonds5

About 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol

1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol (PubChem CID 141109432) has the molecular formula C22H25FN2OS and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
PubChem CID141109432
Molecular FormulaC22H25FN2OS
Molecular Weight384.52 g/mol
Exact Mass384.17
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol
SMILESCC(CN1CCN(c2ccccc2)CC1)C(O)c1csc2ccc(F)cc12
InChIInChI=1S/C22H25FN2OS/c1-16(22(26)20-15-27-21-8-7-17(23)13-19(20)21)14-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13,15-16,22,26H,9-12,14H2,1H3
InChIKeyRTFKERCDBOFHHQ-UHFFFAOYSA-N
XLogP4.53
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol (CID 141109432) is 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol is CC(CN1CCN(c2ccccc2)CC1)C(O)c1csc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol?
The InChIKey is RTFKERCDBOFHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2OS/c1-16(22(26)20-15-27-21-8-7-17(23)13-19(20)21)14-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13,15-16,22,26H,9-12,14H2,1H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol?
1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol has a molecular weight of 384.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-2-methyl-3-(4-phenylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 141109432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).