tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane

C26H40N2OSSi — CID 10742475

IUPACtert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccsc2)c2cccc(O[Si](C)(C)C(C)(C)C)c2)C[C@H]1C
InChIInChI=1S/C26H40N2OSSi/c1-9-14-27-17-21(3)28(18-20(27)2)25(23-13-15-30-19-23)22-11-10-12-24(16-22)29-31(7,8)26(4,5)6/h9-13,15-16,19-21,25H,1,14,17-18H2,2-8H3/t20-,21+,25-/m1/s1
InChIKeyWXWRDVWVOIHFTR-TYBLODHISA-N
MW456.77 g/mol
LogP6.80
Rot. Bonds7

About tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane

tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane (PubChem CID 10742475) has the molecular formula C26H40N2OSSi and a molecular weight of 456.77 g/mol. Its IUPAC name is tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane
PubChem CID10742475
Molecular FormulaC26H40N2OSSi
Molecular Weight456.77 g/mol
Exact Mass456.26
IUPAC Nametert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccsc2)c2cccc(O[Si](C)(C)C(C)(C)C)c2)C[C@H]1C
InChIInChI=1S/C26H40N2OSSi/c1-9-14-27-17-21(3)28(18-20(27)2)25(23-13-15-30-19-23)22-11-10-12-24(16-22)29-31(7,8)26(4,5)6/h9-13,15-16,19-21,25H,1,14,17-18H2,2-8H3/t20-,21+,25-/m1/s1
InChIKeyWXWRDVWVOIHFTR-TYBLODHISA-N
XLogP6.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane (CID 10742475) is tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane is C=CCN1C[C@H](C)N([C@@H](c2ccsc2)c2cccc(O[Si](C)(C)C(C)(C)C)c2)C[C@H]1C.
What is the InChIKey of tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane?
The InChIKey is WXWRDVWVOIHFTR-TYBLODHISA-N. The full InChI is InChI=1S/C26H40N2OSSi/c1-9-14-27-17-21(3)28(18-20(27)2)25(23-13-15-30-19-23)22-11-10-12-24(16-22)29-31(7,8)26(4,5)6/h9-13,15-16,19-21,25H,1,14,17-18H2,2-8H3/t20-,21+,25-/m1/s1.
What are the key properties of tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane?
tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane has a molecular weight of 456.77 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 10742475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).