1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone

C26H25N3O3S — CID 53049671

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
SMILESO=C(Cn1c(-c2cccs2)cc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H25N3O3S/c30-26(17-29-21-5-2-1-4-20(21)15-22(29)25-6-3-13-33-25)28-11-9-27(10-12-28)16-19-7-8-23-24(14-19)32-18-31-23/h1-8,13-15H,9-12,16-18H2
InChIKeyMYOZUMVWIWDNPF-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone (PubChem CID 53049671) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
PubChem CID53049671
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone
SMILESO=C(Cn1c(-c2cccs2)cc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H25N3O3S/c30-26(17-29-21-5-2-1-4-20(21)15-22(29)25-6-3-13-33-25)28-11-9-27(10-12-28)16-19-7-8-23-24(14-19)32-18-31-23/h1-8,13-15H,9-12,16-18H2
InChIKeyMYOZUMVWIWDNPF-UHFFFAOYSA-N
XLogP4.44
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone 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

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 29206051
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
tert-butyl N-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylphenyl]carbamate
CID 158602447

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone (CID 53049671) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone is O=C(Cn1c(-c2cccs2)cc2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone?
The InChIKey is MYOZUMVWIWDNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-26(17-29-21-5-2-1-4-20(21)15-22(29)25-6-3-13-33-25)28-11-9-27(10-12-28)16-19-7-8-23-24(14-19)32-18-31-23/h1-8,13-15H,9-12,16-18H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone has a molecular weight of 459.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-thiophen-2-ylindol-1-yl)ethanone is sourced from PubChem (CID 53049671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).