(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17N5O3 — CID 26124952

IUPAC(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C18H17N5O3/c1-11-16(26-15-9-4-3-8-14(15)25-11)18(24)19-13-7-5-6-12(10-13)17-20-21-22-23(17)2/h3-11,16H,1-2H3,(H,19,24)/t11-,16+/m1/s1
InChIKeyPYWLQHMECQIFSM-BZNIZROVSA-N
MW351.37 g/mol
LogP2.04
Rot. Bonds3

About (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 26124952) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID26124952
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C18H17N5O3/c1-11-16(26-15-9-4-3-8-14(15)25-11)18(24)19-13-7-5-6-12(10-13)17-20-21-22-23(17)2/h3-11,16H,1-2H3,(H,19,24)/t11-,16+/m1/s1
InChIKeyPYWLQHMECQIFSM-BZNIZROVSA-N
XLogP2.04
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136804360
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
CID 112723851
(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 61177985
(1R,2S,4S)-N-[3-(1-methyltetrazol-5-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98341302
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97310718
2-(2-chlorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 51317920
2-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 17422742
(2R,3R)-3-methyl-N-[3-(1-propan-2-yltetrazol-5-yl)phenyl]-1,4-dioxane-2-carboxamide
CID 136586662

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 26124952) is (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PYWLQHMECQIFSM-BZNIZROVSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-16(26-15-9-4-3-8-14(15)25-11)18(24)19-13-7-5-6-12(10-13)17-20-21-22-23(17)2/h3-11,16H,1-2H3,(H,19,24)/t11-,16+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 26124952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).