(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

C25H21N3O2S — CID 125014580

IUPAC(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cccc3ncccc23)[C@@H]1Cc1ccc(-c2cccs2)cc1
InChIInChI=1S/C25H21N3O2S/c29-24-22(16-17-8-10-18(11-9-17)23-7-3-15-31-23)28(14-13-27-24)25(30)20-4-1-6-21-19(20)5-2-12-26-21/h1-12,15,22H,13-14,16H2,(H,27,29)/t22-/m1/s1
InChIKeyWNMGUAJOVWWMPY-JOCHJYFZSA-N
MW427.53 g/mol
LogP4.15
Rot. Bonds4

About (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (PubChem CID 125014580) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
PubChem CID125014580
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)c2cccc3ncccc23)[C@@H]1Cc1ccc(-c2cccs2)cc1
InChIInChI=1S/C25H21N3O2S/c29-24-22(16-17-8-10-18(11-9-17)23-7-3-15-31-23)28(14-13-27-24)25(30)20-4-1-6-21-19(20)5-2-12-26-21/h1-12,15,22H,13-14,16H2,(H,27,29)/t22-/m1/s1
InChIKeyWNMGUAJOVWWMPY-JOCHJYFZSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (CID 125014580) is (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is O=C1NCCN(C(=O)c2cccc3ncccc23)[C@@H]1Cc1ccc(-c2cccs2)cc1.
What is the InChIKey of (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The InChIKey is WNMGUAJOVWWMPY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-24-22(16-17-8-10-18(11-9-17)23-7-3-15-31-23)28(14-13-27-24)25(30)20-4-1-6-21-19(20)5-2-12-26-21/h1-12,15,22H,13-14,16H2,(H,27,29)/t22-/m1/s1.
What are the key properties of (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
(3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one has a molecular weight of 427.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(quinoline-5-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 125014580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).