(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C20H27N3O4S — CID 54619331

IUPAC(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15+,19+/m0/s1
InChIKeyGQINMCYFQWJTAV-QMTMVMCOSA-N
MW405.52 g/mol
LogP1.74
Rot. Bonds5

About (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54619331) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54619331
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESCNC[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15+,19+/m0/s1
InChIKeyGQINMCYFQWJTAV-QMTMVMCOSA-N
XLogP1.74
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54619331) is (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is CNC[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C.
What is the InChIKey of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is GQINMCYFQWJTAV-QMTMVMCOSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15+,19+/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 405.52 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54619331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).