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

C19H17N5O3S — CID 130298931

IUPAC5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C19H17N5O3S/c1-24-16-14(8-5-9-20-16)27-11-13(19(24)26)21-17(25)18-23-22-15(28-18)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyUNBDNPCTJJJGHT-ZDUSSCGKSA-N
MW395.44 g/mol
LogP1.68
Rot. Bonds4

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

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 130298931) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID130298931
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C19H17N5O3S/c1-24-16-14(8-5-9-20-16)27-11-13(19(24)26)21-17(25)18-23-22-15(28-18)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyUNBDNPCTJJJGHT-ZDUSSCGKSA-N
XLogP1.68
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 130298931) is 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)s2)COc2cccnc21.
What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UNBDNPCTJJJGHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-24-16-14(8-5-9-20-16)27-11-13(19(24)26)21-17(25)18-23-22-15(28-18)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 130298931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).