5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde

C19H23ClN2O3S — CID 2561581

IUPAC5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(N2CCN(C[C@H](O)COCc3ccccc3Cl)CC2)s1
InChIInChI=1S/C19H23ClN2O3S/c20-18-4-2-1-3-15(18)13-25-14-16(24)11-21-7-9-22(10-8-21)19-6-5-17(12-23)26-19/h1-6,12,16,24H,7-11,13-14H2/t16-/m0/s1
InChIKeyFMUVWMMVRZPOFT-INIZCTEOSA-N
MW394.92 g/mol
LogP2.91
Rot. Bonds8

About 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde

5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde (PubChem CID 2561581) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde
PubChem CID2561581
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(N2CCN(C[C@H](O)COCc3ccccc3Cl)CC2)s1
InChIInChI=1S/C19H23ClN2O3S/c20-18-4-2-1-3-15(18)13-25-14-16(24)11-21-7-9-22(10-8-21)19-6-5-17(12-23)26-19/h1-6,12,16,24H,7-11,13-14H2/t16-/m0/s1
InChIKeyFMUVWMMVRZPOFT-INIZCTEOSA-N
XLogP2.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 55346466
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51223018
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217435
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
(2S)-1-(4-bromopyrazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 97327165
2-[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 26009717
1-[(2-chlorophenyl)methoxy]-3-(2-ethyl-6-methylmorpholin-4-yl)propan-2-ol
CID 111116623
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 92752913
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110882396

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde (CID 2561581) is 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde is O=Cc1ccc(N2CCN(C[C@H](O)COCc3ccccc3Cl)CC2)s1.
What is the InChIKey of 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde?
The InChIKey is FMUVWMMVRZPOFT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c20-18-4-2-1-3-15(18)13-25-14-16(24)11-21-7-9-22(10-8-21)19-6-5-17(12-23)26-19/h1-6,12,16,24H,7-11,13-14H2/t16-/m0/s1.
What are the key properties of 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde?
5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde has a molecular weight of 394.92 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 2561581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).