(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N4O4 — CID 9246428

IUPAC(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H]3COc4ccccc4O3)n[nH]2)cc1
InChIInChI=1S/C18H16N4O4/c1-24-12-8-6-11(7-9-12)16-19-18(22-21-16)20-17(23)15-10-25-13-4-2-3-5-14(13)26-15/h2-9,15H,10H2,1H3,(H2,19,20,21,22,23)/t15-/m0/s1
InChIKeyMXJIVHNMRQWBLZ-HNNXBMFYSA-N
MW352.35 g/mol
LogP2.26
Rot. Bonds4

About (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9246428) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9246428
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H]3COc4ccccc4O3)n[nH]2)cc1
InChIInChI=1S/C18H16N4O4/c1-24-12-8-6-11(7-9-12)16-19-18(22-21-16)20-17(23)15-10-25-13-4-2-3-5-14(13)26-15/h2-9,15H,10H2,1H3,(H2,19,20,21,22,23)/t15-/m0/s1
InChIKeyMXJIVHNMRQWBLZ-HNNXBMFYSA-N
XLogP2.26
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7679425
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654968
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55369258
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51547874
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
(3R)-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35043971
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
(3R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38009451
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9246428) is (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(-c2nc(NC(=O)[C@@H]3COc4ccccc4O3)n[nH]2)cc1.
What is the InChIKey of (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MXJIVHNMRQWBLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-24-12-8-6-11(7-9-12)16-19-18(22-21-16)20-17(23)15-10-25-13-4-2-3-5-14(13)26-15/h2-9,15H,10H2,1H3,(H2,19,20,21,22,23)/t15-/m0/s1.
What are the key properties of (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9246428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).