2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

C23H34N2OS — CID 171284901

IUPAC2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc([C@@H](c2cccs2)N2CCNCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34N2OS/c1-22(2,3)17-14-16(15-18(21(17)26)23(4,5)6)20(19-8-7-13-27-19)25-11-9-24-10-12-25/h7-8,13-15,20,24,26H,9-12H2,1-6H3/t20-/m0/s1
InChIKeyPLIITCAZUMPPPK-FQEVSTJZSA-N
MW386.61 g/mol
LogP5.04
Rot. Bonds3

About 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (PubChem CID 171284901) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
PubChem CID171284901
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC Name2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCC(C)(C)c1cc([C@@H](c2cccs2)N2CCNCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34N2OS/c1-22(2,3)17-14-16(15-18(21(17)26)23(4,5)6)20(19-8-7-13-27-19)25-11-9-24-10-12-25/h7-8,13-15,20,24,26H,9-12H2,1-6H3/t20-/m0/s1
InChIKeyPLIITCAZUMPPPK-FQEVSTJZSA-N
XLogP5.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272277
2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171296198
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
1-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171179028
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
1-[(R)-(3-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 92754603
5-methyl-2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171294370
1-[(R)-(4-iodophenyl)-thiophen-2-ylmethyl]piperazine
CID 171276045

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (CID 171284901) is 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is CC(C)(C)c1cc([C@@H](c2cccs2)N2CCNCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The InChIKey is PLIITCAZUMPPPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N2OS/c1-22(2,3)17-14-16(15-18(21(17)26)23(4,5)6)20(19-8-7-13-27-19)25-11-9-24-10-12-25/h7-8,13-15,20,24,26H,9-12H2,1-6H3/t20-/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol has a molecular weight of 386.61 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is sourced from PubChem (CID 171284901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).