(2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15N3O3 — CID 34338697

IUPAC(2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nn1cnc2ccccc21
InChIInChI=1S/C17H15N3O3/c1-11-16(23-15-9-5-4-8-14(15)22-11)17(21)19-20-10-18-12-6-2-3-7-13(12)20/h2-11,16H,1H3,(H,19,21)/t11-,16-/m0/s1
InChIKeyAJMZGIDWOQGHQN-ZBEGNZNMSA-N
MW309.32 g/mol
LogP2.33
Rot. Bonds2

About (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 34338697) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID34338697
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name(2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nn1cnc2ccccc21
InChIInChI=1S/C17H15N3O3/c1-11-16(23-15-9-5-4-8-14(15)22-11)17(21)19-20-10-18-12-6-2-3-7-13(12)20/h2-11,16H,1H3,(H,19,21)/t11-,16-/m0/s1
InChIKeyAJMZGIDWOQGHQN-ZBEGNZNMSA-N
XLogP2.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzimidazol-1-yl)acetamide
CID 2318657
benzimidazol-1-ylcarbamic acid
CID 21218422
(2R)-N-(benzimidazol-1-yl)oxolane-2-carboxamide
CID 35427671
1-(benzimidazol-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 71899904
N-(benzimidazol-1-yl)-3-oxobutanamide
CID 87961400
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95156221
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 78428488
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
2-(benzimidazol-1-ylcarbamoyl)benzoic acid
CID 134107318

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 34338697) is (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nn1cnc2ccccc21.
What is the InChIKey of (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AJMZGIDWOQGHQN-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-16(23-15-9-5-4-8-14(15)22-11)17(21)19-20-10-18-12-6-2-3-7-13(12)20/h2-11,16H,1H3,(H,19,21)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 309.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(benzimidazol-1-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 34338697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).