(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

C25H30N6O2 — CID 95812143

IUPAC(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cn2cc(C(C)C)nn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C25H30N6O2/c1-4-29-13-14-31(24(32)17-30-16-22(18(2)3)27-28-30)23(25(29)33)15-19-5-7-20(8-6-19)21-9-11-26-12-10-21/h5-12,16,18,23H,4,13-15,17H2,1-3H3/t23-/m0/s1
InChIKeyLOXQWGBIMIRHKM-QHCPKHFHSA-N
MW446.56 g/mol
LogP2.77
Rot. Bonds7

About (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 95812143) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID95812143
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cn2cc(C(C)C)nn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C25H30N6O2/c1-4-29-13-14-31(24(32)17-30-16-22(18(2)3)27-28-30)23(25(29)33)15-19-5-7-20(8-6-19)21-9-11-26-12-10-21/h5-12,16,18,23H,4,13-15,17H2,1-3H3/t23-/m0/s1
InChIKeyLOXQWGBIMIRHKM-QHCPKHFHSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 124949396
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
(3R)-4-[(2S)-2-methyl-3-pyrazol-1-ylpropanoyl]-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124973738
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124985501
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124953858
(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
CID 95811765
(3R)-4-(cyclobutanecarbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124968372
(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124971646
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811993

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 95812143) is (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)Cn2cc(C(C)C)nn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is LOXQWGBIMIRHKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-4-29-13-14-31(24(32)17-30-16-22(18(2)3)27-28-30)23(25(29)33)15-19-5-7-20(8-6-19)21-9-11-26-12-10-21/h5-12,16,18,23H,4,13-15,17H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 446.56 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).