5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

C17H20N4O4 — CID 166262980

IUPAC5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCN1CCOc2c(C(=O)N3CCC(c4n[nH]c(=O)o4)CC3)cccc21
InChIInChI=1S/C17H20N4O4/c1-20-9-10-24-14-12(3-2-4-13(14)20)16(22)21-7-5-11(6-8-21)15-18-19-17(23)25-15/h2-4,11H,5-10H2,1H3,(H,19,23)
InChIKeyDQPQAHDPEAZXKQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.21
Rot. Bonds2

About 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166262980) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166262980
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCN1CCOc2c(C(=O)N3CCC(c4n[nH]c(=O)o4)CC3)cccc21
InChIInChI=1S/C17H20N4O4/c1-20-9-10-24-14-12(3-2-4-13(14)20)16(22)21-7-5-11(6-8-21)15-18-19-17(23)25-15/h2-4,11H,5-10H2,1H3,(H,19,23)
InChIKeyDQPQAHDPEAZXKQ-UHFFFAOYSA-N
XLogP1.21
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-chloro-4-methylbenzoyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 122153512
5-[1-(7-bromonaphthalene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154873486
5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 136548886
5-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154857998
5-[1-[2-(thietan-3-yl)acetyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154866683
5-[1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154834014
5-[1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 167762311
(2R)-N-cyclopropyl-2-(4-fluorophenyl)-2-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
CID 100765552
3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 154857351
5-[1-(4-oxocycloheptanecarbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154848200
5-[1-(3-acetyl-3-azabicyclo[3.1.0]hexane-1-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 154866343
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 91282091

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 166262980) is 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is CN1CCOc2c(C(=O)N3CCC(c4n[nH]c(=O)o4)CC3)cccc21.
What is the InChIKey of 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is DQPQAHDPEAZXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20-9-10-24-14-12(3-2-4-13(14)20)16(22)21-7-5-11(6-8-21)15-18-19-17(23)25-15/h2-4,11H,5-10H2,1H3,(H,19,23).
What are the key properties of 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 344.37 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166262980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).