2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide

C21H19N5O4S — CID 46355387

IUPAC2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)C1=O
InChIInChI=1S/C21H19N5O4S/c1-12-20(29)26(14-9-5-6-10-15(14)30-12)11-16(27)24-19-17(18(22)28)25-21(31-19)23-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H2,22,28)(H,23,25)(H,24,27)
InChIKeySZTAXYBWHCZBLB-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.74
Rot. Bonds6

About 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide

2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 46355387) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID46355387
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)C1=O
InChIInChI=1S/C21H19N5O4S/c1-12-20(29)26(14-9-5-6-10-15(14)30-12)11-16(27)24-19-17(18(22)28)25-21(31-19)23-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H2,22,28)(H,23,25)(H,24,27)
InChIKeySZTAXYBWHCZBLB-UHFFFAOYSA-N
XLogP2.74
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 17449384
6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23410455
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 33040945
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 18132597
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 24586548
N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46291131
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-quinolin-3-ylacetamide
CID 18146549
N'-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-phenylacetohydrazide
CID 18132260
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 41324108

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide (CID 46355387) is 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide is CC1Oc2ccccc2N(CC(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)C1=O.
What is the InChIKey of 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is SZTAXYBWHCZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-12-20(29)26(14-9-5-6-10-15(14)30-12)11-16(27)24-19-17(18(22)28)25-21(31-19)23-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H2,22,28)(H,23,25)(H,24,27).
What are the key properties of 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide?
2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46355387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).