8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one

C24H26N2O5S — CID 97264654

IUPAC8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2o1
InChIInChI=1S/C24H26N2O5S/c27-22-7-6-19-20(17-4-2-1-3-5-17)14-23(28)31-24(19)21(22)15-25-9-11-26(12-10-25)18-8-13-32(29,30)16-18/h1-7,14,18,27H,8-13,15-16H2/t18-/m0/s1
InChIKeyDCKKVHCNLXXSHN-SFHVURJKSA-N
MW454.55 g/mol
LogP2.47
Rot. Bonds4

About 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one

8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one (PubChem CID 97264654) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one
PubChem CID97264654
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2o1
InChIInChI=1S/C24H26N2O5S/c27-22-7-6-19-20(17-4-2-1-3-5-17)14-23(28)31-24(19)21(22)15-25-9-11-26(12-10-25)18-8-13-32(29,30)16-18/h1-7,14,18,27H,8-13,15-16H2/t18-/m0/s1
InChIKeyDCKKVHCNLXXSHN-SFHVURJKSA-N
XLogP2.47
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one with MolForge

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Related Compounds

7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one
CID 30013804
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
(2R)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylazaniumyl]propanoate
CID 6951436
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
CID 7205030
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-hydroxypyran-2-one
CID 71709932
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one?
The IUPAC name of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one (CID 97264654) is 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one is O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2o1.
What is the InChIKey of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one?
The InChIKey is DCKKVHCNLXXSHN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N2O5S/c27-22-7-6-19-20(17-4-2-1-3-5-17)14-23(28)31-24(19)21(22)15-25-9-11-26(12-10-25)18-8-13-32(29,30)16-18/h1-7,14,18,27H,8-13,15-16H2/t18-/m0/s1.
What are the key properties of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one?
8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one has a molecular weight of 454.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one is sourced from PubChem (CID 97264654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).