[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate

C23H27N5O2S — CID 87940474

IUPAC[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(S)c2ncc[nH]2)cc1)N1CCN(CCCc2ccccn2)CC1
InChIInChI=1S/C23H27N5O2S/c29-23(30-20-8-6-18(7-9-20)21(31)22-25-11-12-26-22)28-16-14-27(15-17-28)13-3-5-19-4-1-2-10-24-19/h1-2,4,6-12,21,31H,3,5,13-17H2,(H,25,26)
InChIKeyLEQQMIHMRRNUJQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.57
Rot. Bonds7

About [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate

[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate (PubChem CID 87940474) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
PubChem CID87940474
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(S)c2ncc[nH]2)cc1)N1CCN(CCCc2ccccn2)CC1
InChIInChI=1S/C23H27N5O2S/c29-23(30-20-8-6-18(7-9-20)21(31)22-25-11-12-26-22)28-16-14-27(15-17-28)13-3-5-19-4-1-2-10-24-19/h1-2,4,6-12,21,31H,3,5,13-17H2,(H,25,26)
InChIKeyLEQQMIHMRRNUJQ-UHFFFAOYSA-N
XLogP3.57
TPSA74.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
The IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate (CID 87940474) is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate is O=C(Oc1ccc(C(S)c2ncc[nH]2)cc1)N1CCN(CCCc2ccccn2)CC1.
What is the InChIKey of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
The InChIKey is LEQQMIHMRRNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c29-23(30-20-8-6-18(7-9-20)21(31)22-25-11-12-26-22)28-16-14-27(15-17-28)13-3-5-19-4-1-2-10-24-19/h1-2,4,6-12,21,31H,3,5,13-17H2,(H,25,26).
What are the key properties of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate?
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate is sourced from PubChem (CID 87940474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).