(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

C24H27N5O2S — CID 124941626

IUPAC(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C24H27N5O2S/c1-4-11-27-12-13-28(23(30)16-29-18(3)25-17(2)26-29)21(24(27)31)15-19-7-9-20(10-8-19)22-6-5-14-32-22/h4-10,14,21H,1,11-13,15-16H2,2-3H3/t21-/m1/s1
InChIKeyAOSWXGKOSRRMNM-OAQYLSRUSA-N
MW449.58 g/mol
LogP3.09
Rot. Bonds7

About (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (PubChem CID 124941626) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
PubChem CID124941626
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C24H27N5O2S/c1-4-11-27-12-13-28(23(30)16-29-18(3)25-17(2)26-29)21(24(27)31)15-19-7-9-20(10-8-19)22-6-5-14-32-22/h4-10,14,21H,1,11-13,15-16H2,2-3H3/t21-/m1/s1
InChIKeyAOSWXGKOSRRMNM-OAQYLSRUSA-N
XLogP3.09
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (CID 124941626) is (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The InChIKey is AOSWXGKOSRRMNM-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-4-11-27-12-13-28(23(30)16-29-18(3)25-17(2)26-29)21(24(27)31)15-19-7-9-20(10-8-19)22-6-5-14-32-22/h4-10,14,21H,1,11-13,15-16H2,2-3H3/t21-/m1/s1.
What are the key properties of (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one has a molecular weight of 449.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124941626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).