[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate

C27H32N4O2S — CID 57456088

IUPAC[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
SMILESCc1cccc(CCCN2CCN(C(=O)Oc3ccc(CCSc4ccccn4)cc3)CC2)n1
InChIInChI=1S/C27H32N4O2S/c1-22-6-4-7-24(29-22)8-5-16-30-17-19-31(20-18-30)27(32)33-25-12-10-23(11-13-25)14-21-34-26-9-2-3-15-28-26/h2-4,6-7,9-13,15H,5,8,14,16-21H2,1H3
InChIKeyJUPBMUODDNTNKU-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.87
Rot. Bonds9

About [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate

[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate (PubChem CID 57456088) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
PubChem CID57456088
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
SMILESCc1cccc(CCCN2CCN(C(=O)Oc3ccc(CCSc4ccccn4)cc3)CC2)n1
InChIInChI=1S/C27H32N4O2S/c1-22-6-4-7-24(29-22)8-5-16-30-17-19-31(20-18-30)27(32)33-25-12-10-23(11-13-25)14-21-34-26-9-2-3-15-28-26/h2-4,6-7,9-13,15H,5,8,14,16-21H2,1H3
InChIKeyJUPBMUODDNTNKU-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
The IUPAC name of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate (CID 57456088) is [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
The canonical SMILES for [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate is Cc1cccc(CCCN2CCN(C(=O)Oc3ccc(CCSc4ccccn4)cc3)CC2)n1.
What is the InChIKey of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
The InChIKey is JUPBMUODDNTNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-22-6-4-7-24(29-22)8-5-16-30-17-19-31(20-18-30)27(32)33-25-12-10-23(11-13-25)14-21-34-26-9-2-3-15-28-26/h2-4,6-7,9-13,15H,5,8,14,16-21H2,1H3.
What are the key properties of [4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate has a molecular weight of 476.65 g/mol, XLogP of 4.87, 9 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-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 57456088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).