1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone

C22H25N3O4S — CID 37278092

IUPAC1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)Cc3csc(-c4ccco4)n3)CC2)c1
InChIInChI=1S/C22H25N3O4S/c1-27-18-5-6-19(28-2)16(12-18)14-24-7-9-25(10-8-24)21(26)13-17-15-30-22(23-17)20-4-3-11-29-20/h3-6,11-12,15H,7-10,13-14H2,1-2H3
InChIKeyBEENNJSQTJLCRV-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 37278092) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID37278092
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)Cc3csc(-c4ccco4)n3)CC2)c1
InChIInChI=1S/C22H25N3O4S/c1-27-18-5-6-19(28-2)16(12-18)14-24-7-9-25(10-8-24)21(26)13-17-15-30-22(23-17)20-4-3-11-29-20/h3-6,11-12,15H,7-10,13-14H2,1-2H3
InChIKeyBEENNJSQTJLCRV-UHFFFAOYSA-N
XLogP3.31
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 38987881
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 33225688
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 33225684
1-[(2,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine
CID 771905
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 112800791
2-(4-fluorophenyl)-1-[4-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]ethanone
CID 46441757
1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
CID 62045731
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112844802
4-[(2,5-dimethoxyphenyl)methyl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 78874889
methyl 1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 60714594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone (CID 37278092) is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone is COc1ccc(OC)c(CN2CCN(C(=O)Cc3csc(-c4ccco4)n3)CC2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is BEENNJSQTJLCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-27-18-5-6-19(28-2)16(12-18)14-24-7-9-25(10-8-24)21(26)13-17-15-30-22(23-17)20-4-3-11-29-20/h3-6,11-12,15H,7-10,13-14H2,1-2H3.
What are the key properties of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone?
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 427.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 37278092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).