[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate

C39H41N5O2S — CID 73292384

IUPAC[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIInChI=1S/C39H41N5O2S/c45-38(31-19-22-42(23-20-31)39-41-32-15-7-9-17-34(32)43(39)25-28-21-24-47-27-28)46-26-36(29-11-3-1-4-12-29)44-35-18-10-8-16-33(35)40-37(44)30-13-5-2-6-14-30/h2,5-10,13-18,21,24,27,29,31,36H,1,3-4,11-12,19-20,22-23,25-26H2
InChIKeyAJAQIANGNZBUMV-UHFFFAOYSA-N
MW643.86 g/mol
LogP8.74
Rot. Bonds9

About [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate

[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate (PubChem CID 73292384) has the molecular formula C39H41N5O2S and a molecular weight of 643.86 g/mol. Its IUPAC name is [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate
PubChem CID73292384
Molecular FormulaC39H41N5O2S
Molecular Weight643.86 g/mol
Exact Mass643.30
IUPAC Name[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIInChI=1S/C39H41N5O2S/c45-38(31-19-22-42(23-20-31)39-41-32-15-7-9-17-34(32)43(39)25-28-21-24-47-27-28)46-26-36(29-11-3-1-4-12-29)44-35-18-10-8-16-33(35)40-37(44)30-13-5-2-6-14-30/h2,5-10,13-18,21,24,27,29,31,36H,1,3-4,11-12,19-20,22-23,25-26H2
InChIKeyAJAQIANGNZBUMV-UHFFFAOYSA-N
XLogP8.74
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate (CID 73292384) is [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate is O=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1.
What is the InChIKey of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is AJAQIANGNZBUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O2S/c45-38(31-19-22-42(23-20-31)39-41-32-15-7-9-17-34(32)43(39)25-28-21-24-47-27-28)46-26-36(29-11-3-1-4-12-29)44-35-18-10-8-16-33(35)40-37(44)30-13-5-2-6-14-30/h2,5-10,13-18,21,24,27,29,31,36H,1,3-4,11-12,19-20,22-23,25-26H2.
What are the key properties of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 643.86 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 73292384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).