2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide

C21H19N3O3S — CID 7417660

IUPAC2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1csc(CN2C(=O)COc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-14(15-7-3-2-4-8-15)22-21(26)16-13-28-19(23-16)11-24-17-9-5-6-10-18(17)27-12-20(24)25/h2-10,13-14H,11-12H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyQTGARABFRNTJSO-AWEZNQCLSA-N
MW393.47 g/mol
LogP3.56
Rot. Bonds5

About 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide

2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 7417660) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
PubChem CID7417660
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@H](NC(=O)c1csc(CN2C(=O)COc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-14(15-7-3-2-4-8-15)22-21(26)16-13-28-19(23-16)11-24-17-9-5-6-10-18(17)27-12-20(24)25/h2-10,13-14H,11-12H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyQTGARABFRNTJSO-AWEZNQCLSA-N
XLogP3.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7296677
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4573559
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 7416931
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
CID 7418603

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide (CID 7417660) is 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide is C[C@H](NC(=O)c1csc(CN2C(=O)COc3ccccc32)n1)c1ccccc1.
What is the InChIKey of 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QTGARABFRNTJSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14(15-7-3-2-4-8-15)22-21(26)16-13-28-19(23-16)11-24-17-9-5-6-10-18(17)27-12-20(24)25/h2-10,13-14H,11-12H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 7417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).