7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C27H33N3O5S — CID 50764478

IUPAC7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)N3CCC(Cc4ccccc4)CC3)C1)OCC(=O)N2
InChIInChI=1S/C27H33N3O5S/c1-19-14-23-24(35-18-26(31)28-23)16-25(19)36(33,34)30-11-5-8-22(17-30)27(32)29-12-9-21(10-13-29)15-20-6-3-2-4-7-20/h2-4,6-7,14,16,21-22H,5,8-13,15,17-18H2,1H3,(H,28,31)
InChIKeyQKLJWWXITQSBCX-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.21
Rot. Bonds5

About 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 50764478) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID50764478
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)N3CCC(Cc4ccccc4)CC3)C1)OCC(=O)N2
InChIInChI=1S/C27H33N3O5S/c1-19-14-23-24(35-18-26(31)28-23)16-25(19)36(33,34)30-11-5-8-22(17-30)27(32)29-12-9-21(10-13-29)15-20-6-3-2-4-7-20/h2-4,6-7,14,16,21-22H,5,8-13,15,17-18H2,1H3,(H,28,31)
InChIKeyQKLJWWXITQSBCX-UHFFFAOYSA-N
XLogP3.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 93053346
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
N-[3-(azepan-1-yl)propyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764533
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 50764478) is 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)N3CCC(Cc4ccccc4)CC3)C1)OCC(=O)N2.
What is the InChIKey of 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QKLJWWXITQSBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-19-14-23-24(35-18-26(31)28-23)16-25(19)36(33,34)30-11-5-8-22(17-30)27(32)29-12-9-21(10-13-29)15-20-6-3-2-4-7-20/h2-4,6-7,14,16,21-22H,5,8-13,15,17-18H2,1H3,(H,28,31).
What are the key properties of 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 511.64 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 50764478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).