(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide

C16H19FN6O2S — CID 126448670

IUPAC(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1nc(SCCNC(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H19FN6O2S/c1-10-20-15(22-21-10)26-9-7-19-16(25)23-8-6-18-14(24)13(23)11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,24)(H,19,25)(H,20,21,22)/t13-/m1/s1
InChIKeyQOJDYXZEZMMHLQ-CYBMUJFWSA-N
MW378.43 g/mol
LogP1.23
Rot. Bonds5

About (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide

(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 126448670) has the molecular formula C16H19FN6O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
PubChem CID126448670
Molecular FormulaC16H19FN6O2S
Molecular Weight378.43 g/mol
Exact Mass378.13
IUPAC Name(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1nc(SCCNC(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H19FN6O2S/c1-10-20-15(22-21-10)26-9-7-19-16(25)23-8-6-18-14(24)13(23)11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,24)(H,19,25)(H,20,21,22)/t13-/m1/s1
InChIKeyQOJDYXZEZMMHLQ-CYBMUJFWSA-N
XLogP1.23
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 126448671
2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 122560681
(2R)-2-(4-fluorophenyl)-3-oxo-N-(2-propoxyethyl)piperazine-1-carboxamide
CID 126429449
(2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 126445021
N-cyclohexyl-2-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 110428510
(2R)-2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
CID 95046023
2-(4-fluorophenyl)-3-oxo-N-[(1-propylcyclobutyl)methyl]piperazine-1-carboxamide
CID 122556834
(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide
CID 125439398
methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate
CID 110669941
4-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428483
4-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)piperazin-2-one
CID 110420024
3-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110669930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide (CID 126448670) is (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide is Cc1nc(SCCNC(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is QOJDYXZEZMMHLQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19FN6O2S/c1-10-20-15(22-21-10)26-9-7-19-16(25)23-8-6-18-14(24)13(23)11-2-4-12(17)5-3-11/h2-5,13H,6-9H2,1H3,(H,18,24)(H,19,25)(H,20,21,22)/t13-/m1/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 126448670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).