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

C21H30N4O5S — CID 98745648

IUPAC(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)N3CCN(C)CC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H30N4O5S/c1-14-11-17-18(30-15(2)20(26)22-17)12-19(14)31(28,29)25-6-4-5-16(13-25)21(27)24-9-7-23(3)8-10-24/h11-12,15-16H,4-10,13H2,1-3H3,(H,22,26)/t15-,16+/m0/s1
InChIKeyCNZDVPMLQZSZPK-JKSUJKDBSA-N
MW450.56 g/mol
LogP0.89
Rot. Bonds3

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

(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 98745648) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID98745648
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)N3CCN(C)CC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H30N4O5S/c1-14-11-17-18(30-15(2)20(26)22-17)12-19(14)31(28,29)25-6-4-5-16(13-25)21(27)24-9-7-23(3)8-10-24/h11-12,15-16H,4-10,13H2,1-3H3,(H,22,26)/t15-,16+/m0/s1
InChIKeyCNZDVPMLQZSZPK-JKSUJKDBSA-N
XLogP0.89
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(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)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
(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
(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-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 98745648) is (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)N3CCN(C)CC3)C1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CNZDVPMLQZSZPK-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-14-11-17-18(30-15(2)20(26)22-17)12-19(14)31(28,29)25-6-4-5-16(13-25)21(27)24-9-7-23(3)8-10-24/h11-12,15-16H,4-10,13H2,1-3H3,(H,22,26)/t15-,16+/m0/s1.
What are the key properties of (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 450.56 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 98745648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).