4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

C23H21ClN4O4 — CID 4221499

IUPAC4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C(c1coc(CN2C(=O)COc3ccccc32)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H21ClN4O4/c24-16-5-1-2-6-18(16)26-9-11-27(12-10-26)23(30)17-14-32-21(25-17)13-28-19-7-3-4-8-20(19)31-15-22(28)29/h1-8,14H,9-13,15H2
InChIKeyBMBOEFJJVSVZOP-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.22
Rot. Bonds4

About 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 4221499) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID4221499
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C(c1coc(CN2C(=O)COc3ccccc32)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H21ClN4O4/c24-16-5-1-2-6-18(16)26-9-11-27(12-10-26)23(30)17-14-32-21(25-17)13-28-19-7-3-4-8-20(19)31-15-22(28)29/h1-8,14H,9-13,15H2
InChIKeyBMBOEFJJVSVZOP-UHFFFAOYSA-N
XLogP3.22
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846553
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846572
4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 42786262
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
4-[[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 4008070
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7430538
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
CID 7418603
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 42663935
[4-(2-chlorophenyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 112729784

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (CID 4221499) is 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is O=C(c1coc(CN2C(=O)COc3ccccc32)n1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is BMBOEFJJVSVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c24-16-5-1-2-6-18(16)26-9-11-27(12-10-26)23(30)17-14-32-21(25-17)13-28-19-7-3-4-8-20(19)31-15-22(28)29/h1-8,14H,9-13,15H2.
What are the key properties of 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 452.90 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 4221499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).