[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate

C21H26N6O2S — CID 87940391

IUPAC[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCN(CCc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C21H26N6O2S/c1-25-9-7-23-20(25)19(30)16-2-4-18(5-3-16)29-21(28)27-12-10-26(11-13-27)8-6-17-14-22-15-24-17/h2-5,7,9,14-15,19,30H,6,8,10-13H2,1H3,(H,22,24)
InChIKeyQAOIPXGWMHICFN-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.52
Rot. Bonds6

About [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate (PubChem CID 87940391) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
PubChem CID87940391
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCN(CCc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C21H26N6O2S/c1-25-9-7-23-20(25)19(30)16-2-4-18(5-3-16)29-21(28)27-12-10-26(11-13-27)8-6-17-14-22-15-24-17/h2-5,7,9,14-15,19,30H,6,8,10-13H2,1H3,(H,22,24)
InChIKeyQAOIPXGWMHICFN-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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Related Compounds

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 87940585
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940568
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 87940448
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
CID 87913938
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 87883014
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 87913898
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 87940573
3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
CID 87913911
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913870
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 87940474
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 87940454
[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 57456022

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate (CID 87940391) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate is Cn1ccnc1C(S)c1ccc(OC(=O)N2CCN(CCc3cnc[nH]3)CC2)cc1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is QAOIPXGWMHICFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-25-9-7-23-20(25)19(30)16-2-4-18(5-3-16)29-21(28)27-12-10-26(11-13-27)8-6-17-14-22-15-24-17/h2-5,7,9,14-15,19,30H,6,8,10-13H2,1H3,(H,22,24).
What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-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-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87940391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).