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

C28H35N3O3S — CID 25326845

IUPAC[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C28H35N3O3S/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/h2-3,5,7-11,19,26H,4,6,12-18,20-21H2,1H3/t26-/m0/s1
InChIKeySVYFVBGQJPQBQS-SANMLTNESA-N
MW493.67 g/mol
LogP4.24
Rot. Bonds9

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

[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 25326845) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID25326845
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C28H35N3O3S/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/h2-3,5,7-11,19,26H,4,6,12-18,20-21H2,1H3/t26-/m0/s1
InChIKeySVYFVBGQJPQBQS-SANMLTNESA-N
XLogP4.24
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-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]-(furan-2-yl)methanone
CID 26280098
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 45244372
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 45224100
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
[(2R)-1-methylpiperidin-2-yl]-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 26334496
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125
phenyl 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanesulfonate
CID 18292590
[4-[3-(3-fluorophenyl)propyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110602338
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 25326845) is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1cc2ccccc2s1.
What is the InChIKey of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is SVYFVBGQJPQBQS-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N3O3S/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/h2-3,5,7-11,19,26H,4,6,12-18,20-21H2,1H3/t26-/m0/s1.
What are the key properties of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 493.67 g/mol, XLogP of 4.24, 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]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 25326845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).