1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione

C19H23N3O3S — CID 18139006

IUPAC1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C19H23N3O3S/c1-14-3-5-17(25-2)15(13-14)16(23)4-6-18(24)21-8-10-22(11-9-21)19-20-7-12-26-19/h3,5,7,12-13H,4,6,8-11H2,1-2H3
InChIKeyDMDXWWHTDNZYSX-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.77
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione

1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 18139006) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID18139006
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C19H23N3O3S/c1-14-3-5-17(25-2)15(13-14)16(23)4-6-18(24)21-8-10-22(11-9-21)19-20-7-12-26-19/h3,5,7,12-13H,4,6,8-11H2,1-2H3
InChIKeyDMDXWWHTDNZYSX-UHFFFAOYSA-N
XLogP2.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 108729726
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729587
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
3-(3,5-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41433862
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111034985
1-(2-methoxy-5-methylphenyl)-2-(1,3-thiazol-2-yl)ethanone
CID 115786541
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione (CID 18139006) is 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione is COc1ccc(C)cc1C(=O)CCC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is DMDXWWHTDNZYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-14-3-5-17(25-2)15(13-14)16(23)4-6-18(24)21-8-10-22(11-9-21)19-20-7-12-26-19/h3,5,7,12-13H,4,6,8-11H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione?
1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 373.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 18139006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).