(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

C16H17FN4O3 — CID 97451816

IUPAC(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESCc1noc(C)c1NC(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H17FN4O3/c1-9-13(10(2)24-20-9)19-16(23)21-7-6-18-15(22)14(21)11-4-3-5-12(17)8-11/h3-5,8,14H,6-7H2,1-2H3,(H,18,22)(H,19,23)/t14-/m0/s1
InChIKeyXWJBKHPJMAYEBK-AWEZNQCLSA-N
MW332.34 g/mol
LogP2.14
Rot. Bonds2

About (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide

(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 97451816) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID97451816
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESCc1noc(C)c1NC(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C16H17FN4O3/c1-9-13(10(2)24-20-9)19-16(23)21-7-6-18-15(22)14(21)11-4-3-5-12(17)8-11/h3-5,8,14H,6-7H2,1-2H3,(H,18,22)(H,19,23)/t14-/m0/s1
InChIKeyXWJBKHPJMAYEBK-AWEZNQCLSA-N
XLogP2.14
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-inden-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 118772653
(2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 126445021
(3R)-3-(3-fluorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
CID 95147843
(2R)-2-(3-fluorophenyl)-N-[(1-methylcyclohexyl)methyl]-3-oxopiperazine-1-carboxamide
CID 125441244
3-(3-fluorophenyl)-4-(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
CID 154568818
(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
CID 97126846
3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
CID 74248815
(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
CID 126453334
(3S)-3-(3-fluorophenyl)-4-[4-(1H-pyrazol-5-yl)benzoyl]piperazin-2-one
CID 95136778
2-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 154567312
(3S)-4-[2-[4-(2-aminoethoxy)phenyl]acetyl]-3-(3-fluorophenyl)piperazin-2-one
CID 126430821
3-(3-fluorophenyl)-4-[4-(2-methyltetrazol-5-yl)benzoyl]piperazin-2-one
CID 77090341

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide (CID 97451816) is (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide is Cc1noc(C)c1NC(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is XWJBKHPJMAYEBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-9-13(10(2)24-20-9)19-16(23)21-7-6-18-15(22)14(21)11-4-3-5-12(17)8-11/h3-5,8,14H,6-7H2,1-2H3,(H,18,22)(H,19,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide?
(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 332.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 97451816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).