1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine

C27H52N4S — CID 142267165

IUPAC1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine
SMILESCC(C)CC1(N2CCN(C3CSCCC3(CC(C)C)N3CCNCC3)CC2)CCCCC1
InChIInChI=1S/C27H52N4S/c1-23(2)20-26(8-6-5-7-9-26)30-17-15-29(16-18-30)25-22-32-19-10-27(25,21-24(3)4)31-13-11-28-12-14-31/h23-25,28H,5-22H2,1-4H3
InChIKeyMFGNBIRESHDOHG-UHFFFAOYSA-N
MW464.81 g/mol
LogP4.55
Rot. Bonds7

About 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine

1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine (PubChem CID 142267165) has the molecular formula C27H52N4S and a molecular weight of 464.81 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine
PubChem CID142267165
Molecular FormulaC27H52N4S
Molecular Weight464.81 g/mol
Exact Mass464.39
IUPAC Name1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine
SMILESCC(C)CC1(N2CCN(C3CSCCC3(CC(C)C)N3CCNCC3)CC2)CCCCC1
InChIInChI=1S/C27H52N4S/c1-23(2)20-26(8-6-5-7-9-26)30-17-15-29(16-18-30)25-22-32-19-10-27(25,21-24(3)4)31-13-11-28-12-14-31/h23-25,28H,5-22H2,1-4H3
InChIKeyMFGNBIRESHDOHG-UHFFFAOYSA-N
XLogP4.55
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.81
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine?
The IUPAC name of 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine (CID 142267165) is 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine.
What is the SMILES notation for 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine?
The canonical SMILES for 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine is CC(C)CC1(N2CCN(C3CSCCC3(CC(C)C)N3CCNCC3)CC2)CCCCC1.
What is the InChIKey of 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine?
The InChIKey is MFGNBIRESHDOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4S/c1-23(2)20-26(8-6-5-7-9-26)30-17-15-29(16-18-30)25-22-32-19-10-27(25,21-24(3)4)31-13-11-28-12-14-31/h23-25,28H,5-22H2,1-4H3.
What are the key properties of 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine?
1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine has a molecular weight of 464.81 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)cyclohexyl]-4-[4-(2-methylpropyl)-4-piperazin-1-ylthian-3-yl]piperazine is sourced from PubChem (CID 142267165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).