1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

C16H18N4O4 — CID 129339118

IUPAC1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
SMILESCCn1cnnc1[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1
InChIInChI=1S/C16H18N4O4/c1-2-19-9-17-18-15(19)14-8-20(5-6-22-14)16(21)11-3-4-12-13(7-11)24-10-23-12/h3-4,7,9,14H,2,5-6,8,10H2,1H3/t14-/m0/s1
InChIKeyVOGLANBXOMOMJN-AWEZNQCLSA-N
MW330.34 g/mol
LogP1.24
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone (PubChem CID 129339118) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
PubChem CID129339118
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
SMILESCCn1cnnc1[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1
InChIInChI=1S/C16H18N4O4/c1-2-19-9-17-18-15(19)14-8-20(5-6-22-14)16(21)11-3-4-12-13(7-11)24-10-23-12/h3-4,7,9,14H,2,5-6,8,10H2,1H3/t14-/m0/s1
InChIKeyVOGLANBXOMOMJN-AWEZNQCLSA-N
XLogP1.24
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 129330839
(4-chloro-1-methylpyrrol-2-yl)-[(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129338513
(5-chlorofuran-2-yl)-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129341204
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1-benzofuran-2-yl-[2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129006400
1,3-benzodioxol-5-yl-[2-[3-(dimethylamino)pyrazin-2-yl]morpholin-4-yl]methanone
CID 110113060
1,3-benzodioxol-5-yl-[2-(4-bromophenyl)morpholin-4-yl]methanone
CID 47913286
(2-chloro-3-methylphenyl)-[(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129333852
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211
2,3-dihydro-1H-inden-4-yl-[2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 128998279
[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-isoquinolin-1-ylmethanone
CID 129329703
[(3R)-2,3-dihydro-1-benzofuran-3-yl]-[(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129333213

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone (CID 129339118) is 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone is CCn1cnnc1[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The InChIKey is VOGLANBXOMOMJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-2-19-9-17-18-15(19)14-8-20(5-6-22-14)16(21)11-3-4-12-13(7-11)24-10-23-12/h3-4,7,9,14H,2,5-6,8,10H2,1H3/t14-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone has a molecular weight of 330.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 129339118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).