5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one

C33H36N6O6S — CID 44554244

IUPAC5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)S2(=O)=O
InChIInChI=1S/C33H36N6O6S/c1-36(2)25-8-9-30-22(17-25)11-12-39(46(30,43)44)29-6-4-5-26(27(29)21-40)24-18-28(33(42)37(3)20-24)35-31-10-7-23(19-34-31)32(41)38-13-15-45-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35)
InChIKeyRRDVZZMJXYCPHR-UHFFFAOYSA-N
MW644.75 g/mol
LogP2.97
Rot. Bonds7

About 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one

5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one (PubChem CID 44554244) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one.

Molecular Properties

Compound Name5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one
PubChem CID44554244
Molecular FormulaC33H36N6O6S
Molecular Weight644.75 g/mol
Exact Mass644.24
IUPAC Name5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)S2(=O)=O
InChIInChI=1S/C33H36N6O6S/c1-36(2)25-8-9-30-22(17-25)11-12-39(46(30,43)44)29-6-4-5-26(27(29)21-40)24-18-28(33(42)37(3)20-24)35-31-10-7-23(19-34-31)32(41)38-13-15-45-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35)
InChIKeyRRDVZZMJXYCPHR-UHFFFAOYSA-N
XLogP2.97
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one?
The IUPAC name of 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one (CID 44554244) is 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one.
What is the SMILES notation for 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one?
The canonical SMILES for 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)S2(=O)=O.
What is the InChIKey of 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one?
The InChIKey is RRDVZZMJXYCPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O6S/c1-36(2)25-8-9-30-22(17-25)11-12-39(46(30,43)44)29-6-4-5-26(27(29)21-40)24-18-28(33(42)37(3)20-24)35-31-10-7-23(19-34-31)32(41)38-13-15-45-16-14-38/h4-10,17-20,40H,11-16,21H2,1-3H3,(H,34,35).
What are the key properties of 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one?
5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one has a molecular weight of 644.75 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(dimethylamino)-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridin-2-one is sourced from PubChem (CID 44554244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).