methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate

C22H26N2O3S — CID 141318454

IUPACmethyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C22H26N2O3S/c1-27-22(26)21-17(12-19(28-21)16-10-6-3-7-11-16)24-18(13-23-14-20(24)25)15-8-4-2-5-9-15/h3,6-7,10-12,15,18,23H,2,4-5,8-9,13-14H2,1H3/t18-/m0/s1
InChIKeyLWSUJXZKSJDQHG-SFHVURJKSA-N
MW398.53 g/mol
LogP4.09
Rot. Bonds4

About methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate

methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate (PubChem CID 141318454) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate
PubChem CID141318454
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Namemethyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1
InChIInChI=1S/C22H26N2O3S/c1-27-22(26)21-17(12-19(28-21)16-10-6-3-7-11-16)24-18(13-23-14-20(24)25)15-8-4-2-5-9-15/h3,6-7,10-12,15,18,23H,2,4-5,8-9,13-14H2,1H3/t18-/m0/s1
InChIKeyLWSUJXZKSJDQHG-SFHVURJKSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate (CID 141318454) is methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CNC[C@H]1C1CCCCC1.
What is the InChIKey of methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
The InChIKey is LWSUJXZKSJDQHG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-27-22(26)21-17(12-19(28-21)16-10-6-3-7-11-16)24-18(13-23-14-20(24)25)15-8-4-2-5-9-15/h3,6-7,10-12,15,18,23H,2,4-5,8-9,13-14H2,1H3/t18-/m0/s1.
What are the key properties of methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate?
methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate has a molecular weight of 398.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 141318454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).