[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone

C34H41N5O2S — CID 70280086

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone
SMILESCC(C)(OC[C@@H]1CCCCC1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1)c1nccs1
InChIInChI=1S/C34H41N5O2S/c1-34(2,33-36-18-20-42-33)41-23-27-15-9-10-16-29(27)39-24-37-30(31(39)26-13-7-4-8-14-26)32(40)38-19-17-35-22-28(38)21-25-11-5-3-6-12-25/h3-8,11-14,18,20,24,27-29,35H,9-10,15-17,19,21-23H2,1-2H3/t27-,28+,29?/m0/s1
InChIKeyHVDZBUALHOXDGD-POZJPKTBSA-N
MW583.80 g/mol
LogP6.35
Rot. Bonds9

About [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone (PubChem CID 70280086) has the molecular formula C34H41N5O2S and a molecular weight of 583.80 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone
PubChem CID70280086
Molecular FormulaC34H41N5O2S
Molecular Weight583.80 g/mol
Exact Mass583.30
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone
SMILESCC(C)(OC[C@@H]1CCCCC1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1)c1nccs1
InChIInChI=1S/C34H41N5O2S/c1-34(2,33-36-18-20-42-33)41-23-27-15-9-10-16-29(27)39-24-37-30(31(39)26-13-7-4-8-14-26)32(40)38-19-17-35-22-28(38)21-25-11-5-3-6-12-25/h3-8,11-14,18,20,24,27-29,35H,9-10,15-17,19,21-23H2,1-2H3/t27-,28+,29?/m0/s1
InChIKeyHVDZBUALHOXDGD-POZJPKTBSA-N
XLogP6.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone (CID 70280086) is [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone is CC(C)(OC[C@@H]1CCCCC1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1)c1nccs1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone?
The InChIKey is HVDZBUALHOXDGD-POZJPKTBSA-N. The full InChI is InChI=1S/C34H41N5O2S/c1-34(2,33-36-18-20-42-33)41-23-27-15-9-10-16-29(27)39-24-37-30(31(39)26-13-7-4-8-14-26)32(40)38-19-17-35-22-28(38)21-25-11-5-3-6-12-25/h3-8,11-14,18,20,24,27-29,35H,9-10,15-17,19,21-23H2,1-2H3/t27-,28+,29?/m0/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone has a molecular weight of 583.80 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(2R)-2-[2-(1,3-thiazol-2-yl)propan-2-yloxymethyl]cyclohexyl]imidazol-4-yl]methanone is sourced from PubChem (CID 70280086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).