(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H13N3O3 — CID 51972953

IUPAC(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc2nc[nH]c2c1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13N3O3/c20-16(15-8-21-13-3-1-2-4-14(13)22-15)19-10-5-6-11-12(7-10)18-9-17-11/h1-7,9,15H,8H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyVQZRODOLUJUJAL-HNNXBMFYSA-N
MW295.30 g/mol
LogP2.34
Rot. Bonds2

About (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51972953) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51972953
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc2nc[nH]c2c1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13N3O3/c20-16(15-8-21-13-3-1-2-4-14(13)22-15)19-10-5-6-11-12(7-10)18-9-17-11/h1-7,9,15H,8H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeyVQZRODOLUJUJAL-HNNXBMFYSA-N
XLogP2.34
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18160948
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 23731931
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51972953) is (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc2nc[nH]c2c1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VQZRODOLUJUJAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-16(15-8-21-13-3-1-2-4-14(13)22-15)19-10-5-6-11-12(7-10)18-9-17-11/h1-7,9,15H,8H2,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 295.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51972953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).