(2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one

C20H30N4O4S — CID 95800212

IUPAC(2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one
SMILESC[C@H](CN1CCOCC1)C(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C20H30N4O4S/c1-15(14-23-10-12-28-13-11-23)20(25)24-8-6-16(7-9-24)19-21-17-4-2-3-5-18(17)29(26,27)22-19/h2-5,15-16,19,21-22H,6-14H2,1H3/t15-,19-/m1/s1
InChIKeyNYMKTOWYQUMWSG-DNVCBOLYSA-N
MW422.55 g/mol
LogP0.92
Rot. Bonds4

About (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one

(2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one (PubChem CID 95800212) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one
PubChem CID95800212
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name(2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one
SMILESC[C@H](CN1CCOCC1)C(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C20H30N4O4S/c1-15(14-23-10-12-28-13-11-23)20(25)24-8-6-16(7-9-24)19-21-17-4-2-3-5-18(17)29(26,27)22-19/h2-5,15-16,19,21-22H,6-14H2,1H3/t15-,19-/m1/s1
InChIKeyNYMKTOWYQUMWSG-DNVCBOLYSA-N
XLogP0.92
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one with MolForge

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 110220124
(1,3-dimethylpyrazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220092
(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220112
(2S)-1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-methyl-3-morpholin-4-ylpropan-1-one
CID 125448598
(2S)-2-methyl-3-morpholin-4-yl-1-[4-[6-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124966495
(2S)-2-methyl-3-morpholin-4-yl-1-[4-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95834184
2-methyl-3-morpholin-4-yl-1-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]propan-1-one
CID 110246330
1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one
CID 46954833
(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
CID 95800188
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
CID 13422049
(3S)-3-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 95968551
4-[(2S)-2-phenylpropyl]morpholine
CID 757569

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one (CID 95800212) is (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one is C[C@H](CN1CCOCC1)C(=O)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1.
What is the InChIKey of (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one?
The InChIKey is NYMKTOWYQUMWSG-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-15(14-23-10-12-28-13-11-23)20(25)24-8-6-16(7-9-24)19-21-17-4-2-3-5-18(17)29(26,27)22-19/h2-5,15-16,19,21-22H,6-14H2,1H3/t15-,19-/m1/s1.
What are the key properties of (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one?
(2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one has a molecular weight of 422.55 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-2-methyl-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 95800212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).