(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19N3O4 — CID 94641222

IUPAC(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccnc1N1CCOCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H19N3O4/c22-18(16-12-24-14-5-1-2-6-15(14)25-16)20-13-4-3-7-19-17(13)21-8-10-23-11-9-21/h1-7,16H,8-12H2,(H,20,22)/t16-/m0/s1
InChIKeyPBWWDHGPYHYSBJ-INIZCTEOSA-N
MW341.37 g/mol
LogP1.70
Rot. Bonds3

About (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94641222) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94641222
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccnc1N1CCOCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H19N3O4/c22-18(16-12-24-14-5-1-2-6-15(14)25-16)20-13-4-3-7-19-17(13)21-8-10-23-11-9-21/h1-7,16H,8-12H2,(H,20,22)/t16-/m0/s1
InChIKeyPBWWDHGPYHYSBJ-INIZCTEOSA-N
XLogP1.70
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-morpholin-4-yl-3-pyridinyl)piperidine-4-carboxamide
CID 119845829
N-(8-methylquinolin-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51065829
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
N-(2-morpholin-4-yl-3-pyridinyl)-N',N'-di(propan-2-yl)oxamide
CID 166442532
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-yl-3-pyridinyl)acetamide
CID 75405128
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(5R)-3-(5-chlorothiophen-2-yl)-N-(2-morpholin-4-yl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94641828
N-(2-phenylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2956478
trans-(1S,2S)-N-(2-morpholin-4-yl-3-pyridinyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 95163635

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94641222) is (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cccnc1N1CCOCC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PBWWDHGPYHYSBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(16-12-24-14-5-1-2-6-15(14)25-16)20-13-4-3-7-19-17(13)21-8-10-23-11-9-21/h1-7,16H,8-12H2,(H,20,22)/t16-/m0/s1.
What are the key properties of (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94641222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).