2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide

C22H22N4O4 — CID 9112457

IUPAC2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C22H22N4O4/c1-15(2)25(12-19-23-24-22(30-19)16-8-4-3-5-9-16)20(27)13-26-17-10-6-7-11-18(17)29-14-21(26)28/h3-11,15H,12-14H2,1-2H3
InChIKeyPHNYBAGKHAMQQS-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.90
Rot. Bonds6

About 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide

2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide (PubChem CID 9112457) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide
PubChem CID9112457
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C22H22N4O4/c1-15(2)25(12-19-23-24-22(30-19)16-8-4-3-5-9-16)20(27)13-26-17-10-6-7-11-18(17)29-14-21(26)28/h3-11,15H,12-14H2,1-2H3
InChIKeyPHNYBAGKHAMQQS-UHFFFAOYSA-N
XLogP2.90
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 118557139
2-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 4912771
Nesapidil
CID 175512
1-(4-Methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 2147287
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24981755
2-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 3159822
1-[(4-Chlorophenyl)[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 15990068
1-{[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-YL](phenyl)methyl}-4-(2-methoxyphenyl)piperazine
CID 16026348
4-[[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 71987014
4-[[5-[4-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 145969129
4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 145969739
2-[ethyl-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 2563406

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide (CID 9112457) is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide is CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide?
The InChIKey is PHNYBAGKHAMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15(2)25(12-19-23-24-22(30-19)16-8-4-3-5-9-16)20(27)13-26-17-10-6-7-11-18(17)29-14-21(26)28/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide?
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide has a molecular weight of 406.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 9112457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).