4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

C20H26N2O4S — CID 31136077

IUPAC4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2cc1C
InChIInChI=1S/C20H26N2O4S/c1-14-9-18-16(11-20(23)26-19(18)10-15(14)2)12-21-4-6-22(7-5-21)17-3-8-27(24,25)13-17/h9-11,17H,3-8,12-13H2,1-2H3/t17-/m1/s1
InChIKeyFEYQPRKVDLBRCH-QGZVFWFLSA-N
MW390.51 g/mol
LogP1.71
Rot. Bonds3

About 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 31136077) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID31136077
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2cc1C
InChIInChI=1S/C20H26N2O4S/c1-14-9-18-16(11-20(23)26-19(18)10-15(14)2)12-21-4-6-22(7-5-21)17-3-8-27(24,25)13-17/h9-11,17H,3-8,12-13H2,1-2H3/t17-/m1/s1
InChIKeyFEYQPRKVDLBRCH-QGZVFWFLSA-N
XLogP1.71
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one with MolForge

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Related Compounds

4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 99774676
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 31136077) is 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2cc1C.
What is the InChIKey of 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is FEYQPRKVDLBRCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14-9-18-16(11-20(23)26-19(18)10-15(14)2)12-21-4-6-22(7-5-21)17-3-8-27(24,25)13-17/h9-11,17H,3-8,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 390.51 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 31136077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).