2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one

C24H25N3O5S — CID 71660532

IUPAC2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one
SMILESCOc1ccc(CN2CCN(c3nc4ccc5oc(=O)ccc5c4s3)CC2)c(OC)c1OC
InChIInChI=1S/C24H25N3O5S/c1-29-19-7-4-15(21(30-2)22(19)31-3)14-26-10-12-27(13-11-26)24-25-17-6-8-18-16(23(17)33-24)5-9-20(28)32-18/h4-9H,10-14H2,1-3H3
InChIKeyHNIOCYHYWNYCAL-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.75
Rot. Bonds6

About 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one

2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one (PubChem CID 71660532) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one.

Molecular Properties

Compound Name2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one
PubChem CID71660532
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one
SMILESCOc1ccc(CN2CCN(c3nc4ccc5oc(=O)ccc5c4s3)CC2)c(OC)c1OC
InChIInChI=1S/C24H25N3O5S/c1-29-19-7-4-15(21(30-2)22(19)31-3)14-26-10-12-27(13-11-26)24-25-17-6-8-18-16(23(17)33-24)5-9-20(28)32-18/h4-9H,10-14H2,1-3H3
InChIKeyHNIOCYHYWNYCAL-UHFFFAOYSA-N
XLogP3.75
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-dimethyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 163352758
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
(5S)-5-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]pyrrolidin-2-one
CID 67945812
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 90601970
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 771936
1-(cycloheptylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 162432629
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one?
The IUPAC name of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one (CID 71660532) is 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one.
What is the SMILES notation for 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one?
The canonical SMILES for 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one is COc1ccc(CN2CCN(c3nc4ccc5oc(=O)ccc5c4s3)CC2)c(OC)c1OC.
What is the InChIKey of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one?
The InChIKey is HNIOCYHYWNYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-29-19-7-4-15(21(30-2)22(19)31-3)14-26-10-12-27(13-11-26)24-25-17-6-8-18-16(23(17)33-24)5-9-20(28)32-18/h4-9H,10-14H2,1-3H3.
What are the key properties of 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one?
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one has a molecular weight of 467.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-g][1,3]benzothiazol-7-one is sourced from PubChem (CID 71660532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).