[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate

C38H40N6O2S — CID 73293073

IUPAC[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIInChI=1S/C38H40N6O2S/c45-37(30-16-21-42(22-17-30)38-41-31-10-4-6-12-33(31)43(38)24-27-18-23-47-26-27)46-25-35(28-14-19-39-20-15-28)44-34-13-7-5-11-32(34)40-36(44)29-8-2-1-3-9-29/h1-13,18,23,26,28,30,35,39H,14-17,19-22,24-25H2/t35-/m1/s1
InChIKeyMIMZFWLVKRMQDU-PGUFJCEWSA-N
MW644.85 g/mol
LogP7.16
Rot. Bonds9

About [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate

[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate (PubChem CID 73293073) has the molecular formula C38H40N6O2S and a molecular weight of 644.85 g/mol. Its IUPAC name is [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate
PubChem CID73293073
Molecular FormulaC38H40N6O2S
Molecular Weight644.85 g/mol
Exact Mass644.29
IUPAC Name[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIInChI=1S/C38H40N6O2S/c45-37(30-16-21-42(22-17-30)38-41-31-10-4-6-12-33(31)43(38)24-27-18-23-47-26-27)46-25-35(28-14-19-39-20-15-28)44-34-13-7-5-11-32(34)40-36(44)29-8-2-1-3-9-29/h1-13,18,23,26,28,30,35,39H,14-17,19-22,24-25H2/t35-/m1/s1
InChIKeyMIMZFWLVKRMQDU-PGUFJCEWSA-N
XLogP7.16
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.85
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate (CID 73293073) is [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate is O=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1.
What is the InChIKey of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is MIMZFWLVKRMQDU-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H40N6O2S/c45-37(30-16-21-42(22-17-30)38-41-31-10-4-6-12-33(31)43(38)24-27-18-23-47-26-27)46-25-35(28-14-19-39-20-15-28)44-34-13-7-5-11-32(34)40-36(44)29-8-2-1-3-9-29/h1-13,18,23,26,28,30,35,39H,14-17,19-22,24-25H2/t35-/m1/s1.
What are the key properties of [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate?
[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 644.85 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-(thiophen-3-ylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 73293073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).