N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide

C23H27N3O5S — CID 20903001

IUPACN-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C23H27N3O5S/c1-17-5-7-18(8-6-17)14-24-22(27)15-26-20-13-19(9-10-21(20)31-16-23(26)28)32(29,30)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-16H2,1H3,(H,24,27)
InChIKeyCKODTLCOJFQKOJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.21
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide (PubChem CID 20903001) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
PubChem CID20903001
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C23H27N3O5S/c1-17-5-7-18(8-6-17)14-24-22(27)15-26-20-13-19(9-10-21(20)31-16-23(26)28)32(29,30)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-16H2,1H3,(H,24,27)
InChIKeyCKODTLCOJFQKOJ-UHFFFAOYSA-N
XLogP2.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 20903392
N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide
CID 53088523
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 20903377
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959
N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20903108
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20900883
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20861542
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,4-difluorophenyl)acetamide
CID 20903372
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876686

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide (CID 20903001) is N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide is Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is CKODTLCOJFQKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-17-5-7-18(8-6-17)14-24-22(27)15-26-20-13-19(9-10-21(20)31-16-23(26)28)32(29,30)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12,14-16H2,1H3,(H,24,27).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 20903001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).