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

C21H29N3O5S — CID 98745680

IUPAC(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)N3CCCCC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H29N3O5S/c1-14-11-17-18(29-15(2)20(25)22-17)12-19(14)30(27,28)24-10-6-7-16(13-24)21(26)23-8-4-3-5-9-23/h11-12,15-16H,3-10,13H2,1-2H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyQPMJRUWFJXLCEI-HOTGVXAUSA-N
MW435.55 g/mol
LogP2.13
Rot. Bonds3

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

(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 98745680) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID98745680
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)N3CCCCC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H29N3O5S/c1-14-11-17-18(29-15(2)20(25)22-17)12-19(14)30(27,28)24-10-6-7-16(13-24)21(26)23-8-4-3-5-9-23/h11-12,15-16H,3-10,13H2,1-2H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyQPMJRUWFJXLCEI-HOTGVXAUSA-N
XLogP2.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(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
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(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
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
(3R)-N-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053484

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 98745680) is (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)N3CCCCC3)C1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QPMJRUWFJXLCEI-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-14-11-17-18(29-15(2)20(25)22-17)12-19(14)30(27,28)24-10-6-7-16(13-24)21(26)23-8-4-3-5-9-23/h11-12,15-16H,3-10,13H2,1-2H3,(H,22,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 435.55 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 98745680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).