[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate

C20H23N5O2S2 — CID 87913938

IUPAC[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Sc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-24-13-10-21-18(24)17(28)14-2-4-15(5-3-14)27-20(26)25-11-6-16(7-12-25)29-19-22-8-9-23-19/h2-5,8-10,13,16-17,28H,6-7,11-12H2,1H3,(H,22,23)
InChIKeyYVAOCDNSWGVKNN-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.92
Rot. Bonds5

About [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate (PubChem CID 87913938) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
PubChem CID87913938
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Sc3ncc[nH]3)CC2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-24-13-10-21-18(24)17(28)14-2-4-15(5-3-14)27-20(26)25-11-6-16(7-12-25)29-19-22-8-9-23-19/h2-5,8-10,13,16-17,28H,6-7,11-12H2,1H3,(H,22,23)
InChIKeyYVAOCDNSWGVKNN-UHFFFAOYSA-N
XLogP3.92
TPSA76.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.92
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-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate (CID 87913938) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate is Cn1ccnc1C(S)c1ccc(OC(=O)N2CCC(Sc3ncc[nH]3)CC2)cc1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate?
The InChIKey is YVAOCDNSWGVKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-24-13-10-21-18(24)17(28)14-2-4-15(5-3-14)27-20(26)25-11-6-16(7-12-25)29-19-22-8-9-23-19/h2-5,8-10,13,16-17,28H,6-7,11-12H2,1H3,(H,22,23).
What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 3.92, 5 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-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate is sourced from PubChem (CID 87913938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).