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

C25H28N2O5S — CID 30013804

IUPAC8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one
SMILESCc1oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(O)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H28N2O5S/c1-17-23(18-5-3-2-4-6-18)24(29)20-7-8-22(28)21(25(20)32-17)15-26-10-12-27(13-11-26)19-9-14-33(30,31)16-19/h2-8,19,28H,9-16H2,1H3/t19-/m0/s1
InChIKeyHJPCNQDJMOMWJE-IBGZPJMESA-N
MW468.58 g/mol
LogP2.78
Rot. Bonds4

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

8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one (PubChem CID 30013804) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one.

Molecular Properties

Compound Name8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one
PubChem CID30013804
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one
SMILESCc1oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(O)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H28N2O5S/c1-17-23(18-5-3-2-4-6-18)24(29)20-7-8-22(28)21(25(20)32-17)15-26-10-12-27(13-11-26)19-9-14-33(30,31)16-19/h2-8,19,28H,9-16H2,1H3/t19-/m0/s1
InChIKeyHJPCNQDJMOMWJE-IBGZPJMESA-N
XLogP2.78
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-4-phenylchromen-2-one
CID 97264654
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
7-hydroxy-2-methyl-8-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-phenylchromen-4-one
CID 7529905
7-hydroxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361797
9-cyclopropyl-2-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282422
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
3-[4-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 45168668
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one
CID 110275680

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one?
The IUPAC name of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one (CID 30013804) is 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one.
What is the SMILES notation for 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one?
The canonical SMILES for 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one is Cc1oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(O)ccc2c(=O)c1-c1ccccc1.
What is the InChIKey of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one?
The InChIKey is HJPCNQDJMOMWJE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17-23(18-5-3-2-4-6-18)24(29)20-7-8-22(28)21(25(20)32-17)15-26-10-12-27(13-11-26)19-9-14-33(30,31)16-19/h2-8,19,28H,9-16H2,1H3/t19-/m0/s1.
What are the key properties of 8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one?
8-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-7-hydroxy-2-methyl-3-phenylchromen-4-one has a molecular weight of 468.58 g/mol, XLogP of 2.78, 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-2-methyl-3-phenylchromen-4-one is sourced from PubChem (CID 30013804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).