5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

C21H23N3O4 — CID 95897591

IUPAC5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc3oc(=O)n(C)c3c2)[C@@H](C)C1
InChIInChI=1S/C21H23N3O4/c1-14-13-23(16-6-4-5-7-18(16)27-3)10-11-24(14)20(25)15-8-9-19-17(12-15)22(2)21(26)28-19/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m0/s1
InChIKeyDOHJMONMUTUAFB-AWEZNQCLSA-N
MW381.43 g/mol
LogP2.49
Rot. Bonds3

About 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 95897591) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID95897591
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc3oc(=O)n(C)c3c2)[C@@H](C)C1
InChIInChI=1S/C21H23N3O4/c1-14-13-23(16-6-4-5-7-18(16)27-3)10-11-24(14)20(25)15-8-9-19-17(12-15)22(2)21(26)28-19/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m0/s1
InChIKeyDOHJMONMUTUAFB-AWEZNQCLSA-N
XLogP2.49
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 95897590
[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 70788247
3-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 95892181
N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 121499519
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
methyl 4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110803359
1-[3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 70732947
1-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 95870124
3-methyl-5-(2-phenylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 155901260
(3-ethoxyphenyl)-[4-(2-methoxyphenyl)-7-methyl-1,4-diazepan-1-yl]methanone
CID 86815945
1-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 99973399
1-[2-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95897539

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (CID 95897591) is 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(C(=O)c2ccc3oc(=O)n(C)c3c2)[C@@H](C)C1.
What is the InChIKey of 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DOHJMONMUTUAFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-13-23(16-6-4-5-7-18(16)27-3)10-11-24(14)20(25)15-8-9-19-17(12-15)22(2)21(26)28-19/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 95897591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).