N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide

C18H21N3O3S — CID 7413113

IUPACN-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1coc(CN2C(=O)CSc3ccccc32)n1
InChIInChI=1S/C18H21N3O3S/c1-11(2)12(3)19-18(23)13-9-24-16(20-13)8-21-14-6-4-5-7-15(14)25-10-17(21)22/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyMAVOOWZYAGUPSQ-GFCCVEGCSA-N
MW359.45 g/mol
LogP3.09
Rot. Bonds5

About N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide

N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 7413113) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID7413113
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1coc(CN2C(=O)CSc3ccccc32)n1
InChIInChI=1S/C18H21N3O3S/c1-11(2)12(3)19-18(23)13-9-24-16(20-13)8-21-14-6-4-5-7-15(14)25-10-17(21)22/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyMAVOOWZYAGUPSQ-GFCCVEGCSA-N
XLogP3.09
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 42786262
4-[[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 4008070
2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7296677
diethyl-[(4S)-4-[[2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]amino]pentyl]azanium
CID 7418603
N-methyl-3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 72935863
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 3968650
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
N-cyclohexyl-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4013346
N-(2-methoxyethyl)-5-[(3-oxo-1,4-benzothiazin-4-yl)methyl]furan-2-carboxamide
CID 42786253

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide (CID 7413113) is N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide is CC(C)[C@@H](C)NC(=O)c1coc(CN2C(=O)CSc3ccccc32)n1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MAVOOWZYAGUPSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11(2)12(3)19-18(23)13-9-24-16(20-13)8-21-14-6-4-5-7-15(14)25-10-17(21)22/h4-7,9,11-12H,8,10H2,1-3H3,(H,19,23)/t12-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide?
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 7413113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).