2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C26H31N3O5S — CID 92697326

IUPAC2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N[C@@H]2CCCc4ccccc42)C(=O)CO3)CC1
InChIInChI=1S/C26H31N3O5S/c1-18-11-13-28(14-12-18)35(32,33)20-9-10-24-23(15-20)29(26(31)17-34-24)16-25(30)27-22-8-4-6-19-5-2-3-7-21(19)22/h2-3,5,7,9-10,15,18,22H,4,6,8,11-14,16-17H2,1H3,(H,27,30)/t22-/m1/s1
InChIKeyHHHWQNGKCGPPAN-JOCHJYFZSA-N
MW497.62 g/mol
LogP3.03
Rot. Bonds5

About 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 92697326) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID92697326
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N[C@@H]2CCCc4ccccc42)C(=O)CO3)CC1
InChIInChI=1S/C26H31N3O5S/c1-18-11-13-28(14-12-18)35(32,33)20-9-10-24-23(15-20)29(26(31)17-34-24)16-25(30)27-22-8-4-6-19-5-2-3-7-21(19)22/h2-3,5,7,9-10,15,18,22H,4,6,8,11-14,16-17H2,1H3,(H,27,30)/t22-/m1/s1
InChIKeyHHHWQNGKCGPPAN-JOCHJYFZSA-N
XLogP3.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20958735
N-(4-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903071
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
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-[(5-methylfuran-2-yl)methyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20903108
2-(3,3-dimethyl-2-oxo-5-piperidin-1-ylsulfonylindol-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92714844
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;oxalic acid
CID 11948724
1-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrole-2-carboxamide
CID 53087272

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 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) is 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N[C@@H]2CCCc4ccccc42)C(=O)CO3)CC1.
What is the InChIKey of 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is HHHWQNGKCGPPAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-18-11-13-28(14-12-18)35(32,33)20-9-10-24-23(15-20)29(26(31)17-34-24)16-25(30)27-22-8-4-6-19-5-2-3-7-21(19)22/h2-3,5,7,9-10,15,18,22H,4,6,8,11-14,16-17H2,1H3,(H,27,30)/t22-/m1/s1.
What are the key properties of 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 92697326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).