bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate

C29H42N4O3S2 — CID 168860197

IUPACbis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate
SMILESCC1(C)CN(OC(=O)ON2CC(C)(C)N(Sc3ccccc3)C(C)(C)C2)CC(C)(C)N1Sc1ccccc1
InChIInChI=1S/C29H42N4O3S2/c1-26(2)19-30(20-27(3,4)32(26)37-23-15-11-9-12-16-23)35-25(34)36-31-21-28(5,6)33(29(7,8)22-31)38-24-17-13-10-14-18-24/h9-18H,19-22H2,1-8H3
InChIKeyJXWLHKYWFLFDGT-UHFFFAOYSA-N
MW558.81 g/mol
LogP6.73
Rot. Bonds6

About bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate

bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate (PubChem CID 168860197) has the molecular formula C29H42N4O3S2 and a molecular weight of 558.81 g/mol. Its IUPAC name is bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate.

Molecular Properties

Compound Namebis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate
PubChem CID168860197
Molecular FormulaC29H42N4O3S2
Molecular Weight558.81 g/mol
Exact Mass558.27
IUPAC Namebis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate
SMILESCC1(C)CN(OC(=O)ON2CC(C)(C)N(Sc3ccccc3)C(C)(C)C2)CC(C)(C)N1Sc1ccccc1
InChIInChI=1S/C29H42N4O3S2/c1-26(2)19-30(20-27(3,4)32(26)37-23-15-11-9-12-16-23)35-25(34)36-31-21-28(5,6)33(29(7,8)22-31)38-24-17-13-10-14-18-24/h9-18H,19-22H2,1-8H3
InChIKeyJXWLHKYWFLFDGT-UHFFFAOYSA-N
XLogP6.73
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamoyloxy-3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 139790013
(3,3,5,5-tetramethylpiperazin-1-yl) benzoate
CID 18629568
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate
CID 122535305
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
2,2,6,6-tetramethyl-N-phenylsulfanylpiperidin-1-amine
CID 134936181
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
1-[(5S)-2,5-dimethyl-5-phenyl-4H-imidazol-3-yl]ethanone
CID 164677804
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
methyl phenylsulfanylformate
CID 10241190
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934

Frequently Asked Questions

What is the IUPAC name of bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate?
The IUPAC name of bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate (CID 168860197) is bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate.
What is the SMILES notation for bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate?
The canonical SMILES for bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate is CC1(C)CN(OC(=O)ON2CC(C)(C)N(Sc3ccccc3)C(C)(C)C2)CC(C)(C)N1Sc1ccccc1.
What is the InChIKey of bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate?
The InChIKey is JXWLHKYWFLFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S2/c1-26(2)19-30(20-27(3,4)32(26)37-23-15-11-9-12-16-23)35-25(34)36-31-21-28(5,6)33(29(7,8)22-31)38-24-17-13-10-14-18-24/h9-18H,19-22H2,1-8H3.
What are the key properties of bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate?
bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate has a molecular weight of 558.81 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,5,5-tetramethyl-4-phenylsulfanylpiperazin-1-yl) carbonate is sourced from PubChem (CID 168860197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).