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

C33H34N4O2S — CID 45244372

IUPAC[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
SMILESCN(Cc1ccc(OCCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C33H34N4O2S/c1-35(24-29-22-27-7-3-5-9-32(27)40-29)23-25-10-13-28(14-11-25)39-21-20-36-16-18-37(19-17-36)33(38)31-15-12-26-6-2-4-8-30(26)34-31/h2-15,22H,16-21,23-24H2,1H3
InChIKeyWGYULRUSXDDPDI-UHFFFAOYSA-N
MW550.73 g/mol
LogP5.92
Rot. Bonds9

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

[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone (PubChem CID 45244372) has the molecular formula C33H34N4O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
PubChem CID45244372
Molecular FormulaC33H34N4O2S
Molecular Weight550.73 g/mol
Exact Mass550.24
IUPAC Name[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
SMILESCN(Cc1ccc(OCCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1)Cc1cc2ccccc2s1
InChIInChI=1S/C33H34N4O2S/c1-35(24-29-22-27-7-3-5-9-32(27)40-29)23-25-10-13-28(14-11-25)39-21-20-36-16-18-37(19-17-36)33(38)31-15-12-26-6-2-4-8-30(26)34-31/h2-15,22H,16-21,23-24H2,1H3
InChIKeyWGYULRUSXDDPDI-UHFFFAOYSA-N
XLogP5.92
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone 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]-[(2S)-oxolan-2-yl]methanone
CID 25326845
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-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
[(2R)-1-methylpiperidin-2-yl]-[4-[2-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 26334496
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 71724969
[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9109587
quinolin-2-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 23045035
(5-methylfuran-2-yl)-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]methanone
CID 86885930
[4-(2-phenoxyethyl)piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70707188
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone (CID 45244372) is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone is CN(Cc1ccc(OCCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1)Cc1cc2ccccc2s1.
What is the InChIKey of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is WGYULRUSXDDPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2S/c1-35(24-29-22-27-7-3-5-9-32(27)40-29)23-25-10-13-28(14-11-25)39-21-20-36-16-18-37(19-17-36)33(38)31-15-12-26-6-2-4-8-30(26)34-31/h2-15,22H,16-21,23-24H2,1H3.
What are the key properties of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone?
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 550.73 g/mol, XLogP of 5.92, 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]-quinolin-2-ylmethanone is sourced from PubChem (CID 45244372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).