5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide

C19H16N4O3S — CID 130299440

IUPAC5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1COc2cccnc2NC1=O)c1ncc(Cc2ccccc2)s1
InChIInChI=1S/C19H16N4O3S/c24-17-14(11-26-15-7-4-8-20-16(15)23-17)22-18(25)19-21-10-13(27-19)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,22,25)(H,20,23,24)
InChIKeyAXEGKAAPBDCOHY-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.26
Rot. Bonds4

About 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide

5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 130299440) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID130299440
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1COc2cccnc2NC1=O)c1ncc(Cc2ccccc2)s1
InChIInChI=1S/C19H16N4O3S/c24-17-14(11-26-15-7-4-8-20-16(15)23-17)22-18(25)19-21-10-13(27-19)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,22,25)(H,20,23,24)
InChIKeyAXEGKAAPBDCOHY-UHFFFAOYSA-N
XLogP2.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 130298933
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557194
5-cyano-1-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 161105514
5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166754759
1-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 90351435
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
5-[(3-cyanophenyl)methyl]-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)-1,3-thiazole-2-carboxamide
CID 130299109
5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557045
5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226096
4-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 140802437
3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid
CID 22036235
(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 129034898

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide (CID 130299440) is 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide is O=C(NC1COc2cccnc2NC1=O)c1ncc(Cc2ccccc2)s1.
What is the InChIKey of 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is AXEGKAAPBDCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c24-17-14(11-26-15-7-4-8-20-16(15)23-17)22-18(25)19-21-10-13(27-19)9-12-5-2-1-3-6-12/h1-8,10,14H,9,11H2,(H,22,25)(H,20,23,24).
What are the key properties of 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide?
5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130299440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).