5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide

C31H49N3O2SSi — CID 10674324

IUPAC5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide
SMILESC=CCN1C[C@H](C)N(C(c2cccc(O[Si](C)(C)C(C)(C)C)c2)c2ccc(C(=O)N(CC)CC)s2)C[C@H]1C
InChIInChI=1S/C31H49N3O2SSi/c1-11-19-33-21-24(5)34(22-23(33)4)29(27-17-18-28(37-27)30(35)32(12-2)13-3)25-15-14-16-26(20-25)36-38(9,10)31(6,7)8/h11,14-18,20,23-24,29H,1,12-13,19,21-22H2,2-10H3/t23-,24+,29?/m1/s1
InChIKeyJEXYHJWPBRTMRR-LLZOBTIZSA-N
MW555.91 g/mol
LogP7.28
Rot. Bonds10

About 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide

5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide (PubChem CID 10674324) has the molecular formula C31H49N3O2SSi and a molecular weight of 555.91 g/mol. Its IUPAC name is 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide
PubChem CID10674324
Molecular FormulaC31H49N3O2SSi
Molecular Weight555.91 g/mol
Exact Mass555.33
IUPAC Name5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide
SMILESC=CCN1C[C@H](C)N(C(c2cccc(O[Si](C)(C)C(C)(C)C)c2)c2ccc(C(=O)N(CC)CC)s2)C[C@H]1C
InChIInChI=1S/C31H49N3O2SSi/c1-11-19-33-21-24(5)34(22-23(33)4)29(27-17-18-28(37-27)30(35)32(12-2)13-3)25-15-14-16-26(20-25)36-38(9,10)31(6,7)8/h11,14-18,20,23-24,29H,1,12-13,19,21-22H2,2-10H3/t23-,24+,29?/m1/s1
InChIKeyJEXYHJWPBRTMRR-LLZOBTIZSA-N
XLogP7.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide?
The IUPAC name of 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide (CID 10674324) is 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide?
The canonical SMILES for 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide is C=CCN1C[C@H](C)N(C(c2cccc(O[Si](C)(C)C(C)(C)C)c2)c2ccc(C(=O)N(CC)CC)s2)C[C@H]1C.
What is the InChIKey of 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide?
The InChIKey is JEXYHJWPBRTMRR-LLZOBTIZSA-N. The full InChI is InChI=1S/C31H49N3O2SSi/c1-11-19-33-21-24(5)34(22-23(33)4)29(27-17-18-28(37-27)30(35)32(12-2)13-3)25-15-14-16-26(20-25)36-38(9,10)31(6,7)8/h11,14-18,20,23-24,29H,1,12-13,19,21-22H2,2-10H3/t23-,24+,29?/m1/s1.
What are the key properties of 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide?
5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide has a molecular weight of 555.91 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide is sourced from PubChem (CID 10674324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).