[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C15H16N2O3S — CID 95898986

IUPAC[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCOCc1nc(C(=O)N2c3ccccc3OC[C@@H]2C)cs1
InChIInChI=1S/C15H16N2O3S/c1-10-7-20-13-6-4-3-5-12(13)17(10)15(18)11-9-21-14(16-11)8-19-2/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyFRUFIMSBMGTRRK-JTQLQIEISA-N
MW304.37 g/mol
LogP2.72
Rot. Bonds3

About [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 95898986) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID95898986
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESCOCc1nc(C(=O)N2c3ccccc3OC[C@@H]2C)cs1
InChIInChI=1S/C15H16N2O3S/c1-10-7-20-13-6-4-3-5-12(13)17(10)15(18)11-9-21-14(16-11)8-19-2/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyFRUFIMSBMGTRRK-JTQLQIEISA-N
XLogP2.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898926
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 124515126
4-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216541
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 167849425
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95174920
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
[2-(methoxymethyl)-1,3-thiazol-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47426042
2-(methoxymethyl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 48591350
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone
CID 120745179

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 95898986) is [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is COCc1nc(C(=O)N2c3ccccc3OC[C@@H]2C)cs1.
What is the InChIKey of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is FRUFIMSBMGTRRK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-7-20-13-6-4-3-5-12(13)17(10)15(18)11-9-21-14(16-11)8-19-2/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 304.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-1,3-thiazol-4-yl]-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 95898986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).