(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H18N4O3 — CID 94026419

IUPAC(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C
InChIInChI=1S/C15H18N4O3/c1-3-19-9-17-18-13(19)8-16-15(20)14-10(2)21-11-6-4-5-7-12(11)22-14/h4-7,9-10,14H,3,8H2,1-2H3,(H,16,20)/t10-,14-/m0/s1
InChIKeyKJXRISYRGCHKIV-HZMBPMFUSA-N
MW302.33 g/mol
LogP1.14
Rot. Bonds4

About (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94026419) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94026419
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C
InChIInChI=1S/C15H18N4O3/c1-3-19-9-17-18-13(19)8-16-15(20)14-10(2)21-11-6-4-5-7-12(11)22-14/h4-7,9-10,14H,3,8H2,1-2H3,(H,16,20)/t10-,14-/m0/s1
InChIKeyKJXRISYRGCHKIV-HZMBPMFUSA-N
XLogP1.14
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51081085
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94156371
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
(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95293563
5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94661018
(2S,3R)-2-methyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38431207
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94042033
trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 95595207

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94026419) is (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCn1cnnc1CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C.
What is the InChIKey of (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KJXRISYRGCHKIV-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-19-9-17-18-13(19)8-16-15(20)14-10(2)21-11-6-4-5-7-12(11)22-14/h4-7,9-10,14H,3,8H2,1-2H3,(H,16,20)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94026419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).