6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one

C23H26N2O5S — CID 22551370

IUPAC6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C23H26N2O5S/c26-22-16-30-21-7-6-19(15-20(21)24-22)31(28,29)13-10-23(27)25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2,(H,24,26)
InChIKeyWIEWTUBCHKXBPA-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.66
Rot. Bonds6

About 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 22551370) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID22551370
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C23H26N2O5S/c26-22-16-30-21-7-6-19(15-20(21)24-22)31(28,29)13-10-23(27)25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2,(H,24,26)
InChIKeyWIEWTUBCHKXBPA-UHFFFAOYSA-N
XLogP2.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
2-(4-benzylpiperidin-1-yl)-2-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 69100489
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551389
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764478
6-(4-benzylpiperidine-1-carbonyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 138688286
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 22551370) is 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc2N1.
What is the InChIKey of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WIEWTUBCHKXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-22-16-30-21-7-6-19(15-20(21)24-22)31(28,29)13-10-23(27)25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2,(H,24,26).
What are the key properties of 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 442.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22551370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).