(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide

C18H22FN5O3 — CID 125439398

IUPAC(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide
SMILESCC(C)Cc1noc(CNC(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O3/c1-11(2)9-14-22-15(27-23-14)10-21-18(26)24-8-7-20-17(25)16(24)12-3-5-13(19)6-4-12/h3-6,11,16H,7-10H2,1-2H3,(H,20,25)(H,21,26)/t16-/m0/s1
InChIKeyBNMNMKXBVKVKJA-INIZCTEOSA-N
MW375.40 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide

(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide (PubChem CID 125439398) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide
PubChem CID125439398
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide
SMILESCC(C)Cc1noc(CNC(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O3/c1-11(2)9-14-22-15(27-23-14)10-21-18(26)24-8-7-20-17(25)16(24)12-3-5-13(19)6-4-12/h3-6,11,16H,7-10H2,1-2H3,(H,20,25)(H,21,26)/t16-/m0/s1
InChIKeyBNMNMKXBVKVKJA-INIZCTEOSA-N
XLogP1.79
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 126445021
(2R)-2-(4-fluorophenyl)-3-oxo-N-(2-propoxyethyl)piperazine-1-carboxamide
CID 126429449
(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
N-cyclohexyl-2-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 110428510
(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
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
(9aR)-8-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 125443685
(2R)-2-(4-fluorophenyl)-3-oxo-N-(1-propyltriazol-4-yl)piperazine-1-carboxamide
CID 125157169
2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 122560681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide (CID 125439398) is (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide is CC(C)Cc1noc(CNC(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is BNMNMKXBVKVKJA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-11(2)9-14-22-15(27-23-14)10-21-18(26)24-8-7-20-17(25)16(24)12-3-5-13(19)6-4-12/h3-6,11,16H,7-10H2,1-2H3,(H,20,25)(H,21,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide?
(2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 125439398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).