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

C19H18N4O5 — CID 52501324

IUPAC(3R)-N-[5-(2,4-dimethoxyphenyl)-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)c(OC)c1
InChIInChI=1S/C19H18N4O5/c1-25-11-7-8-12(15(9-11)26-2)17-20-19(23-22-17)21-18(24)16-10-27-13-5-3-4-6-14(13)28-16/h3-9,16H,10H2,1-2H3,(H2,20,21,22,23,24)/t16-/m1/s1
InChIKeyPIOCMBQVORJKBO-MRXNPFEDSA-N
MW382.38 g/mol
LogP2.27
Rot. Bonds5

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

(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52501324) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52501324
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name(3R)-N-[5-(2,4-dimethoxyphenyl)-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)c(OC)c1
InChIInChI=1S/C19H18N4O5/c1-25-11-7-8-12(15(9-11)26-2)17-20-19(23-22-17)21-18(24)16-10-27-13-5-3-4-6-14(13)28-16/h3-9,16H,10H2,1-2H3,(H2,20,21,22,23,24)/t16-/m1/s1
InChIKeyPIOCMBQVORJKBO-MRXNPFEDSA-N
XLogP2.27
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9246428
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthiophene-2-carboxamide
CID 51098448
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
CID 60611003
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42991331
(3R)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7679425
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8023035
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55369258
4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565120
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17485174

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52501324) is (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-(2,4-dimethoxyphenyl)-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)c(OC)c1.
What is the InChIKey of (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PIOCMBQVORJKBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-25-11-7-8-12(15(9-11)26-2)17-20-19(23-22-17)21-18(24)16-10-27-13-5-3-4-6-14(13)28-16/h3-9,16H,10H2,1-2H3,(H2,20,21,22,23,24)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52501324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).