1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine

C21H28N6S — CID 166978341

IUPAC1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine
SMILESCn1nccc1-c1ccc(SN2CCN=C2N2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C21H28N6S/c1-24-20(9-10-23-24)17-5-7-19(8-6-17)28-27-12-11-22-21(27)26-15-13-25(14-16-26)18-3-2-4-18/h5-10,18H,2-4,11-16H2,1H3
InChIKeyPDQRHBHHOGZZAH-UHFFFAOYSA-N
MW396.56 g/mol
LogP2.94
Rot. Bonds4

About 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine

1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine (PubChem CID 166978341) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine.

Molecular Properties

Compound Name1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine
PubChem CID166978341
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine
SMILESCn1nccc1-c1ccc(SN2CCN=C2N2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C21H28N6S/c1-24-20(9-10-23-24)17-5-7-19(8-6-17)28-27-12-11-22-21(27)26-15-13-25(14-16-26)18-3-2-4-18/h5-10,18H,2-4,11-16H2,1H3
InChIKeyPDQRHBHHOGZZAH-UHFFFAOYSA-N
XLogP2.94
TPSA39.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine?
The IUPAC name of 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine (CID 166978341) is 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine.
What is the SMILES notation for 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine?
The canonical SMILES for 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine is Cn1nccc1-c1ccc(SN2CCN=C2N2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine?
The InChIKey is PDQRHBHHOGZZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S/c1-24-20(9-10-23-24)17-5-7-19(8-6-17)28-27-12-11-22-21(27)26-15-13-25(14-16-26)18-3-2-4-18/h5-10,18H,2-4,11-16H2,1H3.
What are the key properties of 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine?
1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine has a molecular weight of 396.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-[1-[4-(2-methylpyrazol-3-yl)phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine is sourced from PubChem (CID 166978341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).