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

C23H25N5O2S — CID 57455912

IUPAC[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(CCSc2ccncc2)cc1)N1CCN(Cc2cnccn2)CC1
InChIInChI=1S/C23H25N5O2S/c29-23(28-14-12-27(13-15-28)18-20-17-25-10-11-26-20)30-21-3-1-19(2-4-21)7-16-31-22-5-8-24-9-6-22/h1-6,8-11,17H,7,12-16,18H2
InChIKeySYZNEZATACKDBJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.52
Rot. Bonds7

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

[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 57455912) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID57455912
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(CCSc2ccncc2)cc1)N1CCN(Cc2cnccn2)CC1
InChIInChI=1S/C23H25N5O2S/c29-23(28-14-12-27(13-15-28)18-20-17-25-10-11-26-20)30-21-3-1-19(2-4-21)7-16-31-22-5-8-24-9-6-22/h1-6,8-11,17H,7,12-16,18H2
InChIKeySYZNEZATACKDBJ-UHFFFAOYSA-N
XLogP3.52
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57456170
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
CID 68980283
[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57455924
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 57456088
6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11316958
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11475555
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 11190842
[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 57456022
[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11189475

Frequently Asked Questions

What is the IUPAC name of [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate (CID 57455912) is [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc(CCSc2ccncc2)cc1)N1CCN(Cc2cnccn2)CC1.
What is the InChIKey of [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is SYZNEZATACKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-23(28-14-12-27(13-15-28)18-20-17-25-10-11-26-20)30-21-3-1-19(2-4-21)7-16-31-22-5-8-24-9-6-22/h1-6,8-11,17H,7,12-16,18H2.
What are the key properties of [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate?
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).