5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide

C21H17N5O3S — CID 130299215

IUPAC5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc(C#N)c(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C21H17N5O3S/c1-26-18-16(8-5-9-23-18)29-12-15(21(26)28)24-19(27)20-25-14(11-22)17(30-20)10-13-6-3-2-4-7-13/h2-9,15H,10,12H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyJDNSILOPXHBRLI-HNNXBMFYSA-N
MW419.47 g/mol
LogP2.15
Rot. Bonds4

About 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide

5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 130299215) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID130299215
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc(C#N)c(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C21H17N5O3S/c1-26-18-16(8-5-9-23-18)29-12-15(21(26)28)24-19(27)20-25-14(11-22)17(30-20)10-13-6-3-2-4-7-13/h2-9,15H,10,12H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyJDNSILOPXHBRLI-HNNXBMFYSA-N
XLogP2.15
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide (CID 130299215) is 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc(C#N)c(Cc3ccccc3)s2)COc2cccnc21.
What is the InChIKey of 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is JDNSILOPXHBRLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-26-18-16(8-5-9-23-18)29-12-15(21(26)28)24-19(27)20-25-14(11-22)17(30-20)10-13-6-3-2-4-7-13/h2-9,15H,10,12H2,1H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide?
5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-cyano-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130299215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).