(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

C24H25N3O2S — CID 95812039

IUPAC(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2ccc(C)s2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C24H25N3O2S/c1-3-26-12-13-27(24(29)22-10-9-17(2)30-22)21(23(26)28)15-18-6-4-7-19(14-18)20-8-5-11-25-16-20/h4-11,14,16,21H,3,12-13,15H2,1-2H3/t21-/m0/s1
InChIKeyVXUYICIKVTYHFZ-NRFANRHFSA-N
MW419.55 g/mol
LogP4.03
Rot. Bonds5

About (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 95812039) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID95812039
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)c2ccc(C)s2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O
InChIInChI=1S/C24H25N3O2S/c1-3-26-12-13-27(24(29)22-10-9-17(2)30-22)21(23(26)28)15-18-6-4-7-19(14-18)20-8-5-11-25-16-20/h4-11,14,16,21H,3,12-13,15H2,1-2H3/t21-/m0/s1
InChIKeyVXUYICIKVTYHFZ-NRFANRHFSA-N
XLogP4.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

3-[2-[(2R)-4-ethyl-3-oxo-2-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 125010761
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 125022011
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811993
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
(3R)-4-(3-methylbutanoyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812055
4-(cyclopentanecarbonyl)-1-prop-2-enyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110088291
4-(5-methylthiophene-2-carbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250410
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
(6R)-4-ethyl-1-(3-fluorobenzoyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591509
4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110088314

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 95812039) is (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)c2ccc(C)s2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O.
What is the InChIKey of (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is VXUYICIKVTYHFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-3-26-12-13-27(24(29)22-10-9-17(2)30-22)21(23(26)28)15-18-6-4-7-19(14-18)20-8-5-11-25-16-20/h4-11,14,16,21H,3,12-13,15H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 419.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).