[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone

C28H31N3O3S — CID 26280098

IUPAC[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCN(Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C28H31N3O3S/c1-29(21-25-19-23-5-2-3-7-27(23)35-25)20-22-8-10-24(11-9-22)33-18-16-30-12-14-31(15-13-30)28(32)26-6-4-17-34-26/h2-11,17,19H,12-16,18,20-21H2,1H3
InChIKeyVJIGPDUXPFSGHR-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.96
Rot. Bonds9

About [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 26280098) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID26280098
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCN(Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C28H31N3O3S/c1-29(21-25-19-23-5-2-3-7-27(23)35-25)20-22-8-10-24(11-9-22)33-18-16-30-12-14-31(15-13-30)28(32)26-6-4-17-34-26/h2-11,17,19H,12-16,18,20-21H2,1H3
InChIKeyVJIGPDUXPFSGHR-UHFFFAOYSA-N
XLogP4.96
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 26322409
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 45244372
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25326845
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
[1-(furan-2-carbonyl)piperidin-3-yl]-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 43043373
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
CID 162657390
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
5,6-dimethyl-3-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 45237459
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
[(2R)-1-methylpiperidin-2-yl]-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 26334496
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 26280098) is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone is CN(Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1)Cc1cc2ccccc2s1.
What is the InChIKey of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is VJIGPDUXPFSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-29(21-25-19-23-5-2-3-7-27(23)35-25)20-22-8-10-24(11-9-22)33-18-16-30-12-14-31(15-13-30)28(32)26-6-4-17-34-26/h2-11,17,19H,12-16,18,20-21H2,1H3.
What are the key properties of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 489.64 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 26280098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).