[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate

C25H28N4O2S — CID 57456083

IUPAC[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(CCSc2ccccn2)cc1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C25H28N4O2S/c30-25(29-18-16-28(17-19-29)15-11-22-5-1-3-13-26-22)31-23-9-7-21(8-10-23)12-20-32-24-6-2-4-14-27-24/h1-10,13-14H,11-12,15-20H2
InChIKeyQGXFFGNXMWZYNJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.17
Rot. Bonds8

About [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate

[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate (PubChem CID 57456083) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
PubChem CID57456083
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(CCSc2ccccn2)cc1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C25H28N4O2S/c30-25(29-18-16-28(17-19-29)15-11-22-5-1-3-13-26-22)31-23-9-7-21(8-10-23)12-20-32-24-6-2-4-14-27-24/h1-10,13-14H,11-12,15-20H2
InChIKeyQGXFFGNXMWZYNJ-UHFFFAOYSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 57456088
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57455924
2-(4-methoxyphenyl)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984539
(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 57455945
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 87940474
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
(4-propoxyphenyl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 17013548
[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 57456022
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11475555

Frequently Asked Questions

What is the IUPAC name of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate?
The IUPAC name of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate (CID 57456083) is [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate is O=C(Oc1ccc(CCSc2ccccn2)cc1)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate?
The InChIKey is QGXFFGNXMWZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c30-25(29-18-16-28(17-19-29)15-11-22-5-1-3-13-26-22)31-23-9-7-21(8-10-23)12-20-32-24-6-2-4-14-27-24/h1-10,13-14H,11-12,15-20H2.
What are the key properties of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate?
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57456083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).