(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one

C28H26N2O2S — CID 122600535

IUPAC(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
SMILESCc1ccc2sc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H26N2O2S/c1-20-12-13-25-23(14-20)16-26(33-25)28(32)29-18-24(15-21-8-4-2-5-9-21)30(27(31)19-29)17-22-10-6-3-7-11-22/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1
InChIKeyOKAHBDQRMJNAMK-DEOSSOPVSA-N
MW454.60 g/mol
LogP5.31
Rot. Bonds5

About (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one

(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one (PubChem CID 122600535) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
PubChem CID122600535
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
SMILESCc1ccc2sc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H26N2O2S/c1-20-12-13-25-23(14-20)16-26(33-25)28(32)29-18-24(15-21-8-4-2-5-9-21)30(27(31)19-29)17-22-10-6-3-7-11-22/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1
InChIKeyOKAHBDQRMJNAMK-DEOSSOPVSA-N
XLogP5.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6481408
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CID 17982621
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Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one (CID 122600535) is (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one is Cc1ccc2sc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one?
The InChIKey is OKAHBDQRMJNAMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-20-12-13-25-23(14-20)16-26(33-25)28(32)29-18-24(15-21-8-4-2-5-9-21)30(27(31)19-29)17-22-10-6-3-7-11-22/h2-14,16,24H,15,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one?
(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one has a molecular weight of 454.60 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).