[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

C21H25N5O2S — CID 57456022

IUPAC[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(CSc2ncc[nH]2)cc1)N1CCN(CCc2ccc[nH]2)CC1
InChIInChI=1S/C21H25N5O2S/c27-21(26-14-12-25(13-15-26)11-7-18-2-1-8-22-18)28-19-5-3-17(4-6-19)16-29-20-23-9-10-24-20/h1-6,8-10,22H,7,11-16H2,(H,23,24)
InChIKeyMRVUZEYZQFXXAO-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.39
Rot. Bonds7

About [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 57456022) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID57456022
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(CSc2ncc[nH]2)cc1)N1CCN(CCc2ccc[nH]2)CC1
InChIInChI=1S/C21H25N5O2S/c27-21(26-14-12-25(13-15-26)11-7-18-2-1-8-22-18)28-19-5-3-17(4-6-19)16-29-20-23-9-10-24-20/h1-6,8-10,22H,7,11-16H2,(H,23,24)
InChIKeyMRVUZEYZQFXXAO-UHFFFAOYSA-N
XLogP3.39
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (CID 57456022) is [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is O=C(Oc1ccc(CSc2ncc[nH]2)cc1)N1CCN(CCc2ccc[nH]2)CC1.
What is the InChIKey of [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is MRVUZEYZQFXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c27-21(26-14-12-25(13-15-26)11-7-18-2-1-8-22-18)28-19-5-3-17(4-6-19)16-29-20-23-9-10-24-20/h1-6,8-10,22H,7,11-16H2,(H,23,24).
What are the key properties of [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57456022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).