(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

C28H35N3O5S — CID 93053511

IUPAC(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C1)O[C@H](C)C(=O)N2
InChIInChI=1S/C28H35N3O5S/c1-19-15-24-25(36-20(2)27(32)29-24)17-26(19)37(34,35)31-12-6-9-23(18-31)28(33)30-13-10-22(11-14-30)16-21-7-4-3-5-8-21/h3-5,7-8,15,17,20,22-23H,6,9-14,16,18H2,1-2H3,(H,29,32)/t20-,23+/m1/s1
InChIKeyIZELODLTQRJQPI-OFNKIYASSA-N
MW525.67 g/mol
LogP3.60
Rot. Bonds5

About (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 93053511) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID93053511
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C1)O[C@H](C)C(=O)N2
InChIInChI=1S/C28H35N3O5S/c1-19-15-24-25(36-20(2)27(32)29-24)17-26(19)37(34,35)31-12-6-9-23(18-31)28(33)30-13-10-22(11-14-30)16-21-7-4-3-5-8-21/h3-5,7-8,15,17,20,22-23H,6,9-14,16,18H2,1-2H3,(H,29,32)/t20-,23+/m1/s1
InChIKeyIZELODLTQRJQPI-OFNKIYASSA-N
XLogP3.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
7-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764478
(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745648
7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 50764850
(2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 99734259
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93053514
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 50764825
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50764842
(3R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 93053578
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 98745683

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 93053511) is (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C1)O[C@H](C)C(=O)N2.
What is the InChIKey of (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is IZELODLTQRJQPI-OFNKIYASSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-19-15-24-25(36-20(2)27(32)29-24)17-26(19)37(34,35)31-12-6-9-23(18-31)28(33)30-13-10-22(11-14-30)16-21-7-4-3-5-8-21/h3-5,7-8,15,17,20,22-23H,6,9-14,16,18H2,1-2H3,(H,29,32)/t20-,23+/m1/s1.
What are the key properties of (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 525.67 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 93053511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).