[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

C21H26N6O2S — CID 87940573

IUPAC[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCn1cnc(CCN2CCN(C(=O)Oc3ccc(C(S)c4ncc[nH]4)cc3)CC2)c1
InChIInChI=1S/C21H26N6O2S/c1-25-14-17(24-15-25)6-9-26-10-12-27(13-11-26)21(28)29-18-4-2-16(3-5-18)19(30)20-22-7-8-23-20/h2-5,7-8,14-15,19,30H,6,9-13H2,1H3,(H,22,23)
InChIKeyDRQJGOHRPILTIP-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.52
Rot. Bonds6

About [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (PubChem CID 87940573) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
PubChem CID87940573
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCn1cnc(CCN2CCN(C(=O)Oc3ccc(C(S)c4ncc[nH]4)cc3)CC2)c1
InChIInChI=1S/C21H26N6O2S/c1-25-14-17(24-15-25)6-9-26-10-12-27(13-11-26)21(28)29-18-4-2-16(3-5-18)19(30)20-22-7-8-23-20/h2-5,7-8,14-15,19,30H,6,9-13H2,1H3,(H,22,23)
InChIKeyDRQJGOHRPILTIP-UHFFFAOYSA-N
XLogP2.52
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (CID 87940573) is [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is Cn1cnc(CCN2CCN(C(=O)Oc3ccc(C(S)c4ncc[nH]4)cc3)CC2)c1.
What is the InChIKey of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is DRQJGOHRPILTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-25-14-17(24-15-25)6-9-26-10-12-27(13-11-26)21(28)29-18-4-2-16(3-5-18)19(30)20-22-7-8-23-20/h2-5,7-8,14-15,19,30H,6,9-13H2,1H3,(H,22,23).
What are the key properties of [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87940573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).