N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C22H27N3O6S — CID 20903108

IUPACN-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)o1
InChIInChI=1S/C22H27N3O6S/c1-15-7-9-24(10-8-15)32(28,29)18-5-6-20-19(11-18)25(22(27)14-30-20)13-21(26)23-12-17-4-3-16(2)31-17/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,23,26)
InChIKeyQPUWZXKWSOXPLC-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.05
Rot. Bonds6

About N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 20903108) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID20903108
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)o1
InChIInChI=1S/C22H27N3O6S/c1-15-7-9-24(10-8-15)32(28,29)18-5-6-20-19(11-18)25(22(27)14-30-20)13-21(26)23-12-17-4-3-16(2)31-17/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,23,26)
InChIKeyQPUWZXKWSOXPLC-UHFFFAOYSA-N
XLogP2.05
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876450
N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876459
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxoquinolin-1-yl]acetamide
CID 46361580
N-(4-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903071
N-(furan-2-ylmethyl)-N-methyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20903112
2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92697326
N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876686
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
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 20903392
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
N-[(5-methylfuran-2-yl)methyl]-2-[6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide
CID 93059020

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 20903108) is N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCC(C)CC4)cc32)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is QPUWZXKWSOXPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-15-7-9-24(10-8-15)32(28,29)18-5-6-20-19(11-18)25(22(27)14-30-20)13-21(26)23-12-17-4-3-16(2)31-17/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,23,26).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 461.54 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 20903108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).