(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone

C25H23N3OS — CID 3548276

IUPAC(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccsc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H23N3OS/c29-25(28-13-11-27(12-14-28)17-19-6-2-1-3-7-19)22-16-24(20-10-15-30-18-20)26-23-9-5-4-8-21(22)23/h1-10,15-16,18H,11-14,17H2
InChIKeyLKYNEGSEVPAXDZ-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.92
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone

(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone (PubChem CID 3548276) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
PubChem CID3548276
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccsc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H23N3OS/c29-25(28-13-11-27(12-14-28)17-19-6-2-1-3-7-19)22-16-24(20-10-15-30-18-20)26-23-9-5-4-8-21(22)23/h1-10,15-16,18H,11-14,17H2
InChIKeyLKYNEGSEVPAXDZ-UHFFFAOYSA-N
XLogP4.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-thiophen-3-ylquinoline-4-carbonyl)piperazin-1-yl]ethanone
CID 42749505
piperidin-1-yl-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749462
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
[4-(2-methylphenyl)piperazin-1-yl]-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749891
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]acetamide
CID 46653075
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 39979125
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyphenyl)quinolin-4-yl]methanone
CID 2082718
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
(2-propan-2-ylquinolin-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 51206249
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518978
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[2-(1,5-dimethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518929

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone (CID 3548276) is (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone is O=C(c1cc(-c2ccsc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone?
The InChIKey is LKYNEGSEVPAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c29-25(28-13-11-27(12-14-28)17-19-6-2-1-3-7-19)22-16-24(20-10-15-30-18-20)26-23-9-5-4-8-21(22)23/h1-10,15-16,18H,11-14,17H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone?
(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone has a molecular weight of 413.55 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone is sourced from PubChem (CID 3548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).