2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

C19H23FN4O4 — CID 42458029

IUPAC2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccon2)c(F)c1
InChIInChI=1S/C19H23FN4O4/c1-23(12-14-5-8-28-22-14)18(25)10-17-19(26)21-6-7-24(17)11-13-3-4-15(27-2)9-16(13)20/h3-5,8-9,17H,6-7,10-12H2,1-2H3,(H,21,26)/t17-/m0/s1
InChIKeyVARAQFFCSYGJPU-KRWDZBQOSA-N
MW390.42 g/mol
LogP1.17
Rot. Bonds7

About 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide (PubChem CID 42458029) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
PubChem CID42458029
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccon2)c(F)c1
InChIInChI=1S/C19H23FN4O4/c1-23(12-14-5-8-28-22-14)18(25)10-17-19(26)21-6-7-24(17)11-13-3-4-15(27-2)9-16(13)20/h3-5,8-9,17H,6-7,10-12H2,1-2H3,(H,21,26)/t17-/m0/s1
InChIKeyVARAQFFCSYGJPU-KRWDZBQOSA-N
XLogP1.17
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide (CID 42458029) is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide is COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccon2)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
The InChIKey is VARAQFFCSYGJPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-23(12-14-5-8-28-22-14)18(25)10-17-19(26)21-6-7-24(17)11-13-3-4-15(27-2)9-16(13)20/h3-5,8-9,17H,6-7,10-12H2,1-2H3,(H,21,26)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide?
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide has a molecular weight of 390.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide is sourced from PubChem (CID 42458029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).