1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid

C24H28N2O6S — CID 17499333

IUPAC1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(COc1ccccc1)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C22H26N2O2S.C2H2O4/c25-19(16-26-20-6-2-1-3-7-20)15-24-12-10-23(11-13-24)14-18-17-27-22-9-5-4-8-21(18)22;3-1(4)2(5)6/h1-9,17,19,25H,10-16H2;(H,3,4)(H,5,6)
InChIKeyNVKSBJLSTPANCL-UHFFFAOYSA-N
MW472.56 g/mol
LogP2.61
Rot. Bonds7

About 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid

1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid (PubChem CID 17499333) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid
PubChem CID17499333
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Name1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(COc1ccccc1)CN1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C22H26N2O2S.C2H2O4/c25-19(16-26-20-6-2-1-3-7-20)15-24-12-10-23(11-13-24)14-18-17-27-22-9-5-4-8-21(18)22;3-1(4)2(5)6/h1-9,17,19,25H,10-16H2;(H,3,4)(H,5,6)
InChIKeyNVKSBJLSTPANCL-UHFFFAOYSA-N
XLogP2.61
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid?
The IUPAC name of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid (CID 17499333) is 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid.
What is the SMILES notation for 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid?
The canonical SMILES for 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(COc1ccccc1)CN1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid?
The InChIKey is NVKSBJLSTPANCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S.C2H2O4/c25-19(16-26-20-6-2-1-3-7-20)15-24-12-10-23(11-13-24)14-18-17-27-22-9-5-4-8-21(18)22;3-1(4)2(5)6/h1-9,17,19,25H,10-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid?
1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid has a molecular weight of 472.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-2-ol;oxalic acid is sourced from PubChem (CID 17499333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).