2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide

C24H27ClN4O4 — CID 53012847

IUPAC2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)COc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21
InChIInChI=1S/C24H27ClN4O4/c1-16(2)26-22(30)14-29-20-12-17(6-7-21(20)33-15-23(29)31)24(32)28-10-8-27(9-11-28)19-5-3-4-18(25)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,30)
InChIKeySFCQSJSWBWZOAN-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.55
Rot. Bonds5

About 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide

2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide (PubChem CID 53012847) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
PubChem CID53012847
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)COc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21
InChIInChI=1S/C24H27ClN4O4/c1-16(2)26-22(30)14-29-20-12-17(6-7-21(20)33-15-23(29)31)24(32)28-10-8-27(9-11-28)19-5-3-4-18(25)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,30)
InChIKeySFCQSJSWBWZOAN-UHFFFAOYSA-N
XLogP2.55
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 53012453
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043128
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 42846646
2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 46960507
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
N-(2-ethylphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 53012227
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 42936563
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(4-methoxyphenyl)-2-[3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46344147
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-pyridin-4-ylacetamide
CID 53012258

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide (CID 53012847) is 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1C(=O)COc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc21.
What is the InChIKey of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
The InChIKey is SFCQSJSWBWZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-16(2)26-22(30)14-29-20-12-17(6-7-21(20)33-15-23(29)31)24(32)28-10-8-27(9-11-28)19-5-3-4-18(25)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,30).
What are the key properties of 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide has a molecular weight of 470.96 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 53012847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).