formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

C19H28N4O2S — CID 172897333

IUPACformic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(CCn3ccnc3C)CC2)cc1.O=CO
InChIInChI=1S/C18H26N4S.CH2O2/c1-16-19-7-8-22(16)14-13-20-9-11-21(12-10-20)15-17-3-5-18(23-2)6-4-17;2-1-3/h3-8H,9-15H2,1-2H3;1H,(H,2,3)
InChIKeyLXNMCCRAOOZCIB-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.43
Rot. Bonds6

About formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 172897333) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Nameformic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID172897333
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Nameformic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(CCn3ccnc3C)CC2)cc1.O=CO
InChIInChI=1S/C18H26N4S.CH2O2/c1-16-19-7-8-22(16)14-13-20-9-11-21(12-10-20)15-17-3-5-18(23-2)6-4-17;2-1-3/h3-8H,9-15H2,1-2H3;1H,(H,2,3)
InChIKeyLXNMCCRAOOZCIB-UHFFFAOYSA-N
XLogP2.43
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 172897333) is formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(CCn3ccnc3C)CC2)cc1.O=CO.
What is the InChIKey of formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is LXNMCCRAOOZCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.CH2O2/c1-16-19-7-8-22(16)14-13-20-9-11-21(12-10-20)15-17-3-5-18(23-2)6-4-17;2-1-3/h3-8H,9-15H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 376.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 172897333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).