4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol

C15H18N2O3S — CID 171286810

IUPAC4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
SMILESOc1ccc([C@@H](c2cccs2)N2CCNCC2)c(O)c1O
InChIInChI=1S/C15H18N2O3S/c18-11-4-3-10(14(19)15(11)20)13(12-2-1-9-21-12)17-7-5-16-6-8-17/h1-4,9,13,16,18-20H,5-8H2/t13-/m0/s1
InChIKeyNBBHVAWHSPFIIC-ZDUSSCGKSA-N
MW306.39 g/mol
LogP1.86
Rot. Bonds3

About 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol

4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol (PubChem CID 171286810) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
PubChem CID171286810
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol
SMILESOc1ccc([C@@H](c2cccs2)N2CCNCC2)c(O)c1O
InChIInChI=1S/C15H18N2O3S/c18-11-4-3-10(14(19)15(11)20)13(12-2-1-9-21-12)17-7-5-16-6-8-17/h1-4,9,13,16,18-20H,5-8H2/t13-/m0/s1
InChIKeyNBBHVAWHSPFIIC-ZDUSSCGKSA-N
XLogP1.86
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
2-fluoro-3-methyl-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171300376
5-methyl-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171294370
2-amino-3-fluoro-6-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171300977
3-fluoro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171175142
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
CID 171299617
2,4-dichloro-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171272195
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314
2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171286564
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(R)-(2,4-dimethylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171282255

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol (CID 171286810) is 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol is Oc1ccc([C@@H](c2cccs2)N2CCNCC2)c(O)c1O.
What is the InChIKey of 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol?
The InChIKey is NBBHVAWHSPFIIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-11-4-3-10(14(19)15(11)20)13(12-2-1-9-21-12)17-7-5-16-6-8-17/h1-4,9,13,16,18-20H,5-8H2/t13-/m0/s1.
What are the key properties of 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol?
4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol has a molecular weight of 306.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 171286810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).