(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one

C28H26N2O3 — CID 45271454

IUPAC(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C28H26N2O3/c1-20-11-13-22(14-12-20)17-30-24(15-21-7-3-2-4-8-21)18-29(19-27(30)31)28(32)26-16-23-9-5-6-10-25(23)33-26/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1
InChIKeyAUWNHKXYVROESW-DEOSSOPVSA-N
MW438.53 g/mol
LogP4.84
Rot. Bonds5

About (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one

(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 45271454) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID45271454
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C28H26N2O3/c1-20-11-13-22(14-12-20)17-30-24(15-21-7-3-2-4-8-21)18-29(19-27(30)31)28(32)26-16-23-9-5-6-10-25(23)33-26/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1
InChIKeyAUWNHKXYVROESW-DEOSSOPVSA-N
XLogP4.84
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CL82198
CID 2777
Befuraline
CID 68664
2-Benzofurancarboxamide, N-methyl-
CID 660372
Befuraline hydrochloride
CID 73346
4-((3-Methyl-1-benzofuran-2-YL)carbonyl)morpholine
CID 768761
N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 2788390
1-(1-Benzofuran-2-ylcarbonyl)-4-methylpiperidine
CID 977492
Furan-2-carboxamide deriv., 17
CID 44236903
3-methyl-N-phenyl-N-(3-(piperidin-1-yl)propyl)benzofuran-2-carboxamide
CID 71452341
Cmdc.202100576, 23b
CID 146362646
1-(1-Benzofuran-2-ylmethyl)-4-[[4-(2-fluoroethoxy)phenyl]methyl]piperazine
CID 44189150
N-((Benzofuran-2-yl)methyl)-N''-(4''-methoxybenzyl)piperazine
CID 46914487

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 45271454) is (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is AUWNHKXYVROESW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-20-11-13-22(14-12-20)17-30-24(15-21-7-3-2-4-8-21)18-29(19-27(30)31)28(32)26-16-23-9-5-6-10-25(23)33-26/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 438.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 45271454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).