2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

C23H26N6O2S — CID 29026246

IUPAC2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCSc1ncn[nH]1
InChIInChI=1S/C23H26N6O2S/c30-21(24-11-13-32-23-26-16-27-28-23)14-20-22(31)25-10-12-29(20)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,16,20H,10-15H2,(H,24,30)(H,25,31)(H,26,27,28)/t20-/m1/s1
InChIKeyWCXRADWSWPWNIW-HXUWFJFHSA-N
MW450.57 g/mol
LogP2.07
Rot. Bonds9

About 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (PubChem CID 29026246) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
PubChem CID29026246
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCSc1ncn[nH]1
InChIInChI=1S/C23H26N6O2S/c30-21(24-11-13-32-23-26-16-27-28-23)14-20-22(31)25-10-12-29(20)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,16,20H,10-15H2,(H,24,30)(H,25,31)(H,26,27,28)/t20-/m1/s1
InChIKeyWCXRADWSWPWNIW-HXUWFJFHSA-N
XLogP2.07
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetyl]amino]propanamide
CID 56895540
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2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 26334660
N-(furan-2-ylmethyl)-2-[(2S)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
CID 95719193
2-[(2S)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
CID 95727898
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45174392
N-(2-methylsulfanylethyl)-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 25458386
2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-yl)ethyl]acetamide
CID 126434045
2-[(2R)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 126428738
2-[(2R)-1-benzyl-3-oxopiperazin-2-yl]-N-[2-(methylsulfamoyl)ethyl]acetamide
CID 95722495
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
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CID 126454443

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (CID 29026246) is 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCSc1ncn[nH]1.
What is the InChIKey of 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The InChIKey is WCXRADWSWPWNIW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N6O2S/c30-21(24-11-13-32-23-26-16-27-28-23)14-20-22(31)25-10-12-29(20)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,16,20H,10-15H2,(H,24,30)(H,25,31)(H,26,27,28)/t20-/m1/s1.
What are the key properties of 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide has a molecular weight of 450.57 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 29026246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).