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

C22H32N4O5S — CID 46288907

IUPAC7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)C(C)O4)CC2)CC1
InChIInChI=1S/C22H32N4O5S/c1-4-24-9-11-25(12-10-24)22(28)17-5-7-26(8-6-17)32(29,30)20-14-19-18(13-15(20)2)23-21(27)16(3)31-19/h13-14,16-17H,4-12H2,1-3H3,(H,23,27)
InChIKeyUQXFWYQDIRWYPC-UHFFFAOYSA-N
MW464.59 g/mol
LogP1.28
Rot. Bonds4

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

7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 46288907) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID46288907
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)C(C)O4)CC2)CC1
InChIInChI=1S/C22H32N4O5S/c1-4-24-9-11-25(12-10-24)22(28)17-5-7-26(8-6-17)32(29,30)20-14-19-18(13-15(20)2)23-21(27)16(3)31-19/h13-14,16-17H,4-12H2,1-3H3,(H,23,27)
InChIKeyUQXFWYQDIRWYPC-UHFFFAOYSA-N
XLogP1.28
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865886
(2R)-2-ethyl-6-methyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92887841
7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764785
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N,N-dipropylpiperidine-4-carboxamide
CID 50764833
(2S)-7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92887838
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 92865982
(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745648
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 46288907) is 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)C(C)O4)CC2)CC1.
What is the InChIKey of 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UQXFWYQDIRWYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-4-24-9-11-25(12-10-24)22(28)17-5-7-26(8-6-17)32(29,30)20-14-19-18(13-15(20)2)23-21(27)16(3)31-19/h13-14,16-17H,4-12H2,1-3H3,(H,23,27).
What are the key properties of 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 464.59 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46288907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).