(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide

C19H20N4O4S — CID 128966483

IUPAC(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCc1c([C@H]2OCC[C@@H]2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cnn1C
InChIInChI=1S/C19H20N4O4S/c1-10-12(9-20-23(10)2)17-11(3-4-27-17)18(24)22-19-21-13-7-14-15(8-16(13)28-19)26-6-5-25-14/h7-9,11,17H,3-6H2,1-2H3,(H,21,22,24)/t11-,17-/m0/s1
InChIKeyKYLXFEBOAHLXJJ-GTNSWQLSSA-N
MW400.46 g/mol
LogP2.83
Rot. Bonds3

About (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide

(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide (PubChem CID 128966483) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
PubChem CID128966483
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCc1c([C@H]2OCC[C@@H]2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cnn1C
InChIInChI=1S/C19H20N4O4S/c1-10-12(9-20-23(10)2)17-11(3-4-27-17)18(24)22-19-21-13-7-14-15(8-16(13)28-19)26-6-5-25-14/h7-9,11,17H,3-6H2,1-2H3,(H,21,22,24)/t11-,17-/m0/s1
InChIKeyKYLXFEBOAHLXJJ-GTNSWQLSSA-N
XLogP2.83
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)oxolane-3-carboxamide
CID 128973434
(2S,3S)-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128998179
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55790008
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 42146599
(3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 39996393
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-N-[(1R)-1-thiophen-2-ylethyl]oxolane-3-carboxamide
CID 129473071
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041080
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 24599284
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylbutanamide
CID 24626023
2-cyclohexyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 43989525
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 154747635
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide (CID 128966483) is (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide is Cc1c([C@H]2OCC[C@@H]2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cnn1C.
What is the InChIKey of (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
The InChIKey is KYLXFEBOAHLXJJ-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-10-12(9-20-23(10)2)17-11(3-4-27-17)18(24)22-19-21-13-7-14-15(8-16(13)28-19)26-6-5-25-14/h7-9,11,17H,3-6H2,1-2H3,(H,21,22,24)/t11-,17-/m0/s1.
What are the key properties of (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide?
(2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(1,5-dimethylpyrazol-4-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128966483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).