(4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone

C25H22ClN3OS — CID 162650639

IUPAC(4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccsc2Cl)nc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H22ClN3OS/c26-24-20(10-15-31-24)23-16-21(19-8-4-5-9-22(19)27-23)25(30)29-13-11-28(12-14-29)17-18-6-2-1-3-7-18/h1-10,15-16H,11-14,17H2
InChIKeyPOLHHEYXRRQHRM-UHFFFAOYSA-N
MW447.99 g/mol
LogP5.57
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone (PubChem CID 162650639) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone
PubChem CID162650639
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccsc2Cl)nc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H22ClN3OS/c26-24-20(10-15-31-24)23-16-21(19-8-4-5-9-22(19)27-23)25(30)29-13-11-28(12-14-29)17-18-6-2-1-3-7-18/h1-10,15-16H,11-14,17H2
InChIKeyPOLHHEYXRRQHRM-UHFFFAOYSA-N
XLogP5.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone (CID 162650639) is (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone is O=C(c1cc(-c2ccsc2Cl)nc2ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone?
The InChIKey is POLHHEYXRRQHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c26-24-20(10-15-31-24)23-16-21(19-8-4-5-9-22(19)27-23)25(30)29-13-11-28(12-14-29)17-18-6-2-1-3-7-18/h1-10,15-16H,11-14,17H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone has a molecular weight of 447.99 g/mol, XLogP of 5.57, 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-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 162650639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).