(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H19N3O3 — CID 129418427

IUPAC(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CCc2nccn2C1
InChIInChI=1S/C17H19N3O3/c1-11-16(23-14-5-3-2-4-13(14)22-11)17(21)19-12-6-7-15-18-8-9-20(15)10-12/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,19,21)/t11-,12-,16-/m0/s1
InChIKeyLBGQIVMGFPWLIL-MKBNYLNASA-N
MW313.36 g/mol
LogP1.54
Rot. Bonds2

About (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 129418427) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID129418427
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CCc2nccn2C1
InChIInChI=1S/C17H19N3O3/c1-11-16(23-14-5-3-2-4-13(14)22-11)17(21)19-12-6-7-15-18-8-9-20(15)10-12/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,19,21)/t11-,12-,16-/m0/s1
InChIKeyLBGQIVMGFPWLIL-MKBNYLNASA-N
XLogP1.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
(1R)-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1H-indene-1-carboxamide
CID 95761037
(1S)-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 95134787
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
(2S,3S)-2,3-dimethyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 100837272
2-(3-methylphenyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)cyclopropane-1-carboxamide
CID 86768243
(3S)-2-acetyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95766903
(2R,3S)-1-methyl-5-oxo-2-phenyl-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]pyrrolidine-3-carboxamide
CID 95767503
(2S)-5-oxo-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]pyrrolidine-2-carboxamide
CID 95765536
(2S)-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-1,4-dioxane-2-carboxamide
CID 95137019
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)furan-3-carboxamide
CID 86771954
(2R)-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2-thiophen-2-ylpropanamide
CID 95773661

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 129418427) is (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CCc2nccn2C1.
What is the InChIKey of (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LBGQIVMGFPWLIL-MKBNYLNASA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-16(23-14-5-3-2-4-13(14)22-11)17(21)19-12-6-7-15-18-8-9-20(15)10-12/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,19,21)/t11-,12-,16-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 129418427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).