6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one

C19H21N3O2S — CID 18136600

IUPAC6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(c4nccs4)CC3)c2cc1C
InChIInChI=1S/C19H21N3O2S/c1-13-9-16-15(11-18(23)24-17(16)10-14(13)2)12-21-4-6-22(7-5-21)19-20-3-8-25-19/h3,8-11H,4-7,12H2,1-2H3
InChIKeyGNOOLGRLKORHMC-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.19
Rot. Bonds3

About 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one

6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 18136600) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID18136600
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(c4nccs4)CC3)c2cc1C
InChIInChI=1S/C19H21N3O2S/c1-13-9-16-15(11-18(23)24-17(16)10-14(13)2)12-21-4-6-22(7-5-21)19-20-3-8-25-19/h3,8-11H,4-7,12H2,1-2H3
InChIKeyGNOOLGRLKORHMC-UHFFFAOYSA-N
XLogP3.19
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
N-methyl-1-[5-methyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-2-yl]methanamine
CID 62425837
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 87019513
6,7-dimethyl-4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]chromen-2-one;formic acid
CID 172896482
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
3-methoxy-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107208200
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one (CID 18136600) is 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(c4nccs4)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is GNOOLGRLKORHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13-9-16-15(11-18(23)24-17(16)10-14(13)2)12-21-4-6-22(7-5-21)19-20-3-8-25-19/h3,8-11H,4-7,12H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one?
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 355.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 18136600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).