3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide

C17H19N3O3S — CID 49356398

IUPAC3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCc2nccs2)C1=O
InChIInChI=1S/C17H19N3O3S/c1-12-17(22)20(13-4-2-3-5-14(13)23-12)10-7-15(21)18-8-6-16-19-9-11-24-16/h2-5,9,11-12H,6-8,10H2,1H3,(H,18,21)
InChIKeyBTTALWUZZRTLFG-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.01
Rot. Bonds6

About 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 49356398) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID49356398
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)NCCc2nccs2)C1=O
InChIInChI=1S/C17H19N3O3S/c1-12-17(22)20(13-4-2-3-5-14(13)23-12)10-7-15(21)18-8-6-16-19-9-11-24-16/h2-5,9,11-12H,6-8,10H2,1H3,(H,18,21)
InChIKeyBTTALWUZZRTLFG-UHFFFAOYSA-N
XLogP2.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
N-[2-(4-tert-butylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46442103
N-[2-(2-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 40811789
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55839659
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119536558
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide (CID 49356398) is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide is CC1Oc2ccccc2N(CCC(=O)NCCc2nccs2)C1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
The InChIKey is BTTALWUZZRTLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-12-17(22)20(13-4-2-3-5-14(13)23-12)10-7-15(21)18-8-6-16-19-9-11-24-16/h2-5,9,11-12H,6-8,10H2,1H3,(H,18,21).
What are the key properties of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide?
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 345.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 49356398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).