2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide

C18H22FN5O2S — CID 122560681

IUPAC2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)N1CCNC(=O)C1c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2S/c1-12-15(23-11-22-12)10-27-9-7-21-18(26)24-8-6-20-17(25)16(24)13-2-4-14(19)5-3-13/h2-5,11,16H,6-10H2,1H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyAOZCNZIUBQCDTM-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.97
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide

2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 122560681) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
PubChem CID122560681
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC Name2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)N1CCNC(=O)C1c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2S/c1-12-15(23-11-22-12)10-27-9-7-21-18(26)24-8-6-20-17(25)16(24)13-2-4-14(19)5-3-13/h2-5,11,16H,6-10H2,1H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyAOZCNZIUBQCDTM-UHFFFAOYSA-N
XLogP1.97
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 125441859
2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 122564417
(2R)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 126448670
(2S)-2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 126448671
(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
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 122569552
2-(4-fluorophenyl)-3-oxo-N-[(1-propylcyclobutyl)methyl]piperazine-1-carboxamide
CID 122556834
(2R)-2-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
CID 95046023
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide (CID 122560681) is 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide is Cc1[nH]cnc1CSCCNC(=O)N1CCNC(=O)C1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is AOZCNZIUBQCDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-12-15(23-11-22-12)10-27-9-7-21-18(26)24-8-6-20-17(25)16(24)13-2-4-14(19)5-3-13/h2-5,11,16H,6-10H2,1H3,(H,20,25)(H,21,26)(H,22,23).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 122560681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).